Molecule ID: 16070017

IUPAC Name: 4-acetyl-3-methoxy-5-methylbenzoate

Description: The molecule is a methoxybenzoate 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 benzoate. It is a conjugate base of a macrophomic acid.

SMILES: COc1cc(C(=O)[O-])cc(C)c1C(C)=O

SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=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)/p-1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 2.1