Mrv1652306031609082D          

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    9.4499   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5921   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  7  5  1  0  0  0  0
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  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 41 20  1  0  0  0  0
 42 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012053

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCOC(=O)CCCCCC\C([H])=C(\[H])CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22H,3-16,18,21,23-35H2,1-2H3/b19-17-,22-20-

> <INCHI_KEY>
ZWHZXVJDSAKMBA-MGXYOJEMSA-N

> <FORMULA>
C36H68O2

> <MOLECULAR_WEIGHT>
532.938

> <EXACT_MASS>
532.52193143

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.40274341296852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-en-1-yl (8Z)-octadec-8-enoate

> <ALOGPS_LOGP>
10.98

> <JCHEM_LOGP>
14.115631175

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874471136

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
171.57550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-octadec-9-en-1-yl (8Z)-octadec-8-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenoic acid (Z)-, 9-octadecenyl ester, (Z)-

> <CAS>
3687-45-4

> <SYNONYMS>
(Z)-octadec-9-enyl oleate

$$$$