Molecule ID: 10889109

IUPAC Name: 4-acetyl-3-methoxy-5-methylbenzoic acid

Description: The molecule is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoic acid. It is a conjugate acid of a macrophomate.

SMILES: COc1cc(C(=O)O)cc(C)c1C(C)=O

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

InChI: InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 1.5