NMPC 141-2(2-hydroxyethoxy)ethyl ester octadecanoic acid (66935)
 OpenBabel01112401333D

 84 83  0  0  0  0  0  0  0  0999 V2000
    1.3405   -0.1252   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.0581   -2.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -1.6924    1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.9460    1.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -0.4593    4.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.4859    5.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.8244    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.8447    4.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3568   -1.9385    3.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -2.4870    6.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -1.8596    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9007   -0.5256    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392   -1.3829    7.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6309   -3.1910    9.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6834    0.1052   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -0.4440   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -0.7584    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1357   -0.0968    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.6489    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.8214    4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.7321    5.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.2721    5.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0396   -2.8015   10.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8088   -1.3952    9.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.3099   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.4220   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -1.1859    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.1499    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -1.9479    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -2.1856    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.1478    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.0883    3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    2.3599    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    2.2731    3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.6362    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
66935

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
364

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACAAAEAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl octadecanoate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl octadecanoate

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h27H,2-25H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SBKDIDITONHJHI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.4

>  <PUBCHEM_EXACT_MASS>
460.37638937

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H52O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
460.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO

>  <PUBCHEM_CACTVS_TPSA>
74.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.37638937

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <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

$$$$
