4-(2-methoxyphenyl)-3-methylbutanoic acid

• ChemBase ID: 271816
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(CC(CC(=O)O)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(CC(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-9(8-12(13)14)7-10-5-3-4-6-11(10)15-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: WAXGTOBKXADUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-3-methylbutanoic acid
• IUPAC Traditional name: 4-(2-methoxyphenyl)-3-methylbutanoic acid
• Synonyms: 4-(2-methoxyphenyl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD00582458
• PubChem SID: 164327726
• PubChem CID: 23939404

CALCULATED PROPERTIES

• Acid pKa: 4.4868813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5774649
• LogD (pH = 7.4): -0.19007994
• Log P: 2.6294792
• Molar Refractivity: 57.5794 cm^3
• Polarizability: 22.563467 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%