Molecule ID: 40490649

IUPAC Name: (10E,12Z)-9-oxooctadeca-10,12-dienoate

Description: The molecule is a octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 9-oxo-ODE.

SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)[O-]

SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+

Molecular Properties:
- Polar Surface Area: 57.2 Ų
- LogP: 5.9