Mrv1572004251602342D          

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   26.0012   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2868   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM021118

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=O)OCCCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3/b19-17-,20-18-

> <INCHI_KEY>
SZAMSYKZCSDVBH-CLFAGFIQSA-N

> <FORMULA>
C40H76O2

> <MOLECULAR_WEIGHT>
589.046

> <EXACT_MASS>
588.584531687

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.19219004060325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-en-1-yl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
11.24

> <JCHEM_LOGP>
15.893905835000002

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
189.97950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-octadec-9-en-1-yl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oleyl Erucate

> <CAS>
17673-56-2

> <SYNONYMS>
(Z)-octadec-9-enyl (Z)-docos-13-enoate

$$$$