Mrv1652305052017402D          

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M  END
> <DATABASE_ID>
CHEM003858

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-

> <INCHI_KEY>
WTTJVINHCBCLGX-NQLNTKRDSA-N

> <FORMULA>
C19H34O2

> <MOLECULAR_WEIGHT>
294.4721

> <EXACT_MASS>
294.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.667395035057766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
6.567770850333332

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613669104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
93.2879

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl linoleate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4902

> <NAME>
Methyl linoleate

> <CAS>
112-63-0

> <SYNONYMS>
(Z,Z)-9,12-octadecadienoic acid methyl ester; 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester; 9,12-Octadecadienoic acid (Z,Z)-, methyl ester; 9,12-Octadecadienoic acid, methyl ester; 9,12-Octadecadienoic acid, methyl ester, (Z,Z); cis-9,cis-12-Octadecadienoic acid, methyl ester; Cis-linoleic acid methyl ester; Linoleic acid methyl ester; Linoleic acid, methyl ester; Linoleic acid, methyl ester (8CI); Linoleic acid,methyl ester; Methyl (9Z,12Z)-9,12-octadecadienoate; Methyl (9Z,12Z)-octadeca-9,12-dienoate; Methyl (Z,Z)-9,12-octadecadienoate; Methyl (Z,Z)-9,12-octadienoate; Methyl 9-cis,12-cis-octadecadienoate; Methyl cis,cis-9, 12-octadecadienoate; Methyl cis,cis-9,12-octadecadienoate; Methyl ester(Z,Z)-9,12-Octadecadienoic acid; Methyl lineoleate; Methyl linolate; Methyl linoleate, native; Methyl linoleic acid; Methyl octadeca-9,12-dienoate; Methyl octadecadienoate; Natural methyl linoleate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

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