NMPC 1350-octadecanoic acid, 2-(2-hydroxyethoxy)ethyl ester (7788)
 OpenBabel01112406413D

 70 69  0  0  0  0  0  0  0  0999 V2000
    1.2452    0.1104   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.3097   -2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.0736    2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.0309    1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868    1.7297    4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641    1.6123    4.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460    0.8693    5.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142    0.1680    3.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.3407    6.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.4438    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8436    2.7549    7.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.3441    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710    2.8740    7.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.5141    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0364    1.9790    8.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.8225    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6525    2.3440    9.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -1.3009   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9922    3.7860    9.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -0.4077   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4791    4.0830    9.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.5876   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.1392   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.6500    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.0569    2.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.2651    3.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    2.7819    4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    1.4378    3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    1.9973    4.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    2.2656    3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9389    0.8700    5.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -0.1831    5.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -0.4589    4.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.1345    3.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964    0.6295    7.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    1.3127    6.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -0.5117    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -1.4824    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    3.0533    7.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    3.4767    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.3377    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.1552    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478    3.9216    7.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7771    2.6261    6.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    1.0026    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.2152    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1230    2.0305    7.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835    0.9275    7.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.6053    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -0.7188    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1601    1.6557   10.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792    2.1792    9.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.3589   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -2.3226   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703    3.9612   10.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4275    4.4940    9.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    0.6534   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.6931   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0581    3.3964   10.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6877    5.1057   10.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8334    3.9889    8.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -1.2120   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.1900   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    0.6751    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    1.6886    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -0.6594    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -0.6471    3.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    1.0601    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.8757    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    2.7567    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 70  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
7788

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACAAAEAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-hydroxyethoxy)ethyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid 2-(2-hydroxyethoxy)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-hydroxyethoxy)ethyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
2-(2-hydroxyethoxy)ethyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-hydroxyethyloxy)ethyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid 2-(2-hydroxyethoxy)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h23H,2-21H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PWVUXRBUUYZMKM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.7

>  <PUBCHEM_EXACT_MASS>
372.32395988

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H44O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
372.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCO

>  <PUBCHEM_CACTVS_TPSA>
55.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.32395988

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
