Molecule ID: 131953113

IUPAC Name: (2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-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-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-18-hydroxyretinoic acid.

SMILES: CC(/C=C/C1=C(CO)C(=O)CCC1(C)C)=C\C=C\C(C)=C\C(=O)[O-]

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

InChI: InChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(13-21)18(22)10-11-20(17,3)4/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: 4.8