2-(3,4-dimethoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 237537
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(c1cc(c(cc1)OC)OC)(C(=O)O)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(C(=O)O)(C)C
• InChI: InChI=1S/C12H16O4/c1-12(2,11(13)14)8-5-6-9(15-3)10(7-8)16-4/h5-7H,1-4H3,(H,13,14)
• InChIKey: FUSMQKBNNJVGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
• Synonyms: 2-(3,4-dimethoxyphenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD11036939
• PubChem SID: 164293447
• PubChem CID: 12259713

CALCULATED PROPERTIES

• Acid pKa: 3.9695034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8558698
• LogD (pH = 7.4): -0.7816479
• Log P: 2.3946521
• Molar Refractivity: 59.3675 cm^3
• Polarizability: 23.259401 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.78

Product Information

• Purity: 95%