2-(2-acetyl-4,5-dimethoxyphenyl)acetic acid

• ChemBase ID: 185384
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(c(cc(c(c1)OC)OC)C(=O)C)CC(=O)O
• Canonical SMILES: COc1cc(CC(=O)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C12H14O5/c1-7(13)9-6-11(17-3)10(16-2)4-8(9)5-12(14)15/h4,6H,5H2,1-3H3,(H,14,15)
• InChIKey: JRDKNLFTQJPDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetyl-4,5-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2-acetyl-4,5-dimethoxyphenyl)acetic acid
• Synonyms: (2-acetyl-4,5-dimethoxyphenyl)acetic acid

Database IDs

• CAS Number: 38210-84-3
• MDL Number: MFCD00230664
• PubChem SID: 164241294
• PubChem CID: 828011

CALCULATED PROPERTIES

• Acid pKa: 3.6025906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0395596
• LogD (pH = 7.4): -2.4888346
• Log P: 0.8532991
• Molar Refractivity: 60.6948 cm^3
• Polarizability: 23.359314 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds