Molecule ID: 68721301

IUPAC Name: 2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]butanedioic acid

Description: The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid, a carboxylic ester and a member of phenols. It derives from a 4-coumaric acid and a malic acid.

SMILES: O=C(O)CC(OC(=O)C=Cc1ccc(O)cc1)C(=O)O

SELFIES: [O][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 1.0