(2E,6E)-Methyl-3,7,11-trimethyl-10-oxododecadienoate

(2E,6E)-Methyl-3,7,11-trimethyl-10-oxododecadienoate
Compound Structure:
Synonyms: (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienoic acid (2E,6E)-3,7,12-trimethyl-2,6,11-tridecatrienyl ester
Compound ID: NMPC-023
PubChem ID:

101167294
Molecular Formula: C31H50O2
Canonical SMILES: CC(=CCCCC(=CCCC(=CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C)C)C)C
InChIKey: FUPHRJIGDUMNIQ-HVOWXOBLSA-N
About the compound:

The acid component is (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienoic acid, which is a 12-carbon fatty acid with double bonds at positions 2 and 6 in the E (trans) configuration and methyl groups at positions 3, 7, and 11.The alcohol component that forms the ester with the acid is (2E,6E)-3,7,12-trimethyl-2,6,11-tridecatrienyl alcohol, a 13-carbon fatty alcohol with double bonds at positions 2 and 6 in the E configuration and methyl groups at positions 3, 7, and 12. The ester linkage is formed by the reaction of the carboxylic acid group (-COOH) of the fatty acid with the hydroxyl group (-OH) of the fatty alcohol, producing the ester (-COOR) linkage and a molecule of water.
Properties:

Chemical and Physical Properties

              

Property Name

Property Value

Molecular Weight

454.7 g/mol

XLogP3-AA

11

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

17

Exact Mass

454.381080833 g/mol

Monoisotopic Mass

454.381080833 g/mol

Topological Polar Surface Area

26.3Ų

Heavy Atom Count

33

Formal Charge

0

Complexity

746

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

4

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Hyparrhenia rufa
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