3-(4-methylphenyl)-3-phenylpropanoic acid

• ChemBase ID: 310837
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: C(CC(=O)O)(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C16H16O2/c1-12-7-9-14(10-8-12)15(11-16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)
• InChIKey: VFSKJOKMOSONNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(4-methylphenyl)-3-phenylpropanoic acid
• Synonyms: 3-(4-methylphenyl)-3-phenylpropanoic acid

Database IDs

• CAS Number: 4073-42-1
• MDL Number: MFCD00436200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1882553
• LogD (pH = 7.4): 1.41237
• Log P: 3.9898071
• Molar Refractivity: 71.6514 cm^3
• Polarizability: 27.730873 Å^3
• Polar Surface Area: 37.3 Å^2