3-oxo-1-phenylcyclobutane-1-carboxylic acid

• ChemBase ID: 274472
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(C(=O)O)(CC(=O)C1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CC(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H10O3/c12-9-6-11(7-9,10(13)14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)
• InChIKey: CBTBZTPIJYOBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1-phenylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-oxo-1-phenylcyclobutane-1-carboxylic acid
• Synonyms: 3-oxo-1-phenylcyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD18917261
• PubChem SID: 164330382
• PubChem CID: 23294942

CALCULATED PROPERTIES

• Acid pKa: 4.119143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.116133496
• LogD (pH = 7.4): -1.575188
• Log P: 1.5116197
• Molar Refractivity: 49.8813 cm^3
• Polarizability: 19.40422 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%