Molecule ID: 3326923

IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen.

SMILES: CC(C)Cc1ccc(C(C)C(=O)[O-])cc1

SELFIES: [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O]

InChI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1

Molecular Properties:
- Polar Surface Area: 40.1 Ų
- LogP: 4.1