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

• ChemBase ID: 248992
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(C(Cc1cc(c(cc1)OC)OC)C)O
• Canonical SMILES: COc1cc(ccc1OC)CC(C(=O)O)C
• InChI: InChI=1S/C12H16O4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6H2,1-3H3,(H,13,14)
• InChIKey: UDWOGKXUYHXPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09894714
• PubChem SID: 164304902
• PubChem CID: 14687310

CALCULATED PROPERTIES

• Acid pKa: 4.1020837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8714523
• LogD (pH = 7.4): -0.81442153
• Log P: 2.2832065
• Molar Refractivity: 59.4675 cm^3
• Polarizability: 23.261513 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%