3-(2-methoxyphenyl)-2,2-dimethylpropanoic acid

• ChemBase ID: 273974
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(C(=O)O)(Cc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1CC(C(=O)O)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,11(13)14)8-9-6-4-5-7-10(9)15-3/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: FRIAIIANUDZYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)-2,2-dimethylpropanoic acid
• Synonyms: 3-(2-methoxyphenyl)-2,2-dimethylpropanoic acid

Database IDs

• MDL Number: MFCD16307198
• PubChem SID: 164329884
• PubChem CID: 52114062

CALCULATED PROPERTIES

• Acid pKa: 4.3953304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8609986
• LogD (pH = 7.4): 0.105294175
• Log P: 2.996892
• Molar Refractivity: 57.5053 cm^3
• Polarizability: 22.563364 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%