Molecule ID: 131953111

IUPAC Name: (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate

Description: The molecule is a retinoid anion that is the conjugate base of all-trans-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-16-hydroxyretinoic acid.

SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(CO)CCC1=O

SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring2][Ring1][=Branch1][=O]

InChI: InChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,21H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 4.3