Molecule ID: 91525940

IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid

Description: The molecule is a 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone. It is a 3-oxo monocarboxylic acid, a member of phenols, an aromatic ether and an aromatic ketone. It derives from a dihydroferulic acid.

SMILES: COc1cc(C(=O)CC(=O)O)ccc1O

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

InChI: InChI=1S/C10H10O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,11H,5H2,1H3,(H,13,14)

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 0.2