4-(4-benzylphenyl)-4-oxobutanoic acid

• ChemBase ID: 15128
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(Cc2ccccc2)ccc(cc1)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C17H16O3/c18-16(10-11-17(19)20)15-8-6-14(7-9-15)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
• InChIKey: MGWNKUFPLYQEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-benzylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Benzyl-phenyl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD06010232
• PubChem SID: 160978435
• PubChem CID: 258463

CALCULATED PROPERTIES

• Acid pKa: 4.104992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0385704
• LogD (pH = 7.4): 0.35175556
• Log P: 3.44755
• Molar Refractivity: 77.0913 cm^3
• Polarizability: 29.611975 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false