Mrv1572004251605402D          

 54 52  0  0  0  0            999 V2000
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    5.3188   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8038   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0893   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9446    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9446    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301    2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9446   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2314   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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 54 35  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009073

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC(C)C.[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C21H38O2/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h2*8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b2*9-8-,12-11-

> <INCHI_KEY>
NSSAWJSVYXQOHO-QWZAKQTDSA-N

> <FORMULA>
C42H76O4

> <MOLECULAR_WEIGHT>
645.066

> <EXACT_MASS>
644.574360927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
41.942290230040925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate)

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
7.341153829666668

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040281578838582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
102.4553

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(isopropyl linoleate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fatty acids, C18-unsatd., dimers, hydrogenated, di-iso-Pr esters

> <CAS>
103213-20-3

$$$$