NMPC 1121-Hexadecyl pentyl ether (54437235)
 OpenBabel01112405493D

 66 65  0  0  0  0  0  0  0  0999 V2000
    0.8099    0.4662   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -5.7329    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480   -5.2505   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -7.1858    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -5.3278   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -8.1576   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -4.4310    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258   -8.2044   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -2.9716    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -8.6835    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.3438   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527  -10.0958    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -1.8695   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280  -11.1727    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.8851   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.2703    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.6338   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    2.0853   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244  -11.6064    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    2.6683    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    1.9415    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.8126    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943   -5.6214    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -5.0920    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -5.8375   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -4.2335   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -7.4658    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -7.2758    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -6.3555   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -5.0638   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -9.1522    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -7.8941   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -4.7993    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -4.5012    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092   -8.8514   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -7.2176   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -2.8956    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -2.4163    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -8.6368    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -7.9927    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -3.0328   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -1.5389   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920  -10.3341    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703  -10.1276    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.7578   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.4176   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585  -12.1402    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063  -10.9865   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.2191    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.8546   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9016  -12.0490   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070  -10.3396   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.0001    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    0.3600   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    2.1769   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.6881   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654  -12.5384    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843  -11.7263    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502  -10.8143    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    3.7121    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    2.6953    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    2.4999    3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.9466    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    2.7825    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    1.4201    3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.1222    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
54437235

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-pentoxyhexadecane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-pentoxyhexadecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-pentoxyhexadecane

>  <PUBCHEM_IUPAC_NAME>
1-pentoxyhexadecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pentoxyhexadecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amoxyhexadecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H44O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-22-20-18-6-4-2/h3-21H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LVEVHZZBALTDLY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.6

>  <PUBCHEM_EXACT_MASS>
312.339216023

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H44O

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOCCCCC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.339216023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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

$$$$
