Molecule ID: 5460220

IUPAC Name: (3E,5E)-6-hydroxy-2-oxo-6-phenylhexa-3,5-dienoic acid

Description: The molecule is penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an enone, an enol, an aromatic ketone and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoic acid.

SMILES: O=C(O)C(=O)/C=C/C=C(/O)c1ccccc1

SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][/O][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,13H,(H,15,16)/b8-4+,10-7+

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 1.8