1-(2-oxo-2-phenylethyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 124748
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1(C(=O)O)(CC(=O)c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1)CC1(CCCC1)C(=O)O
• InChI: InChI=1S/C14H16O3/c15-12(11-6-2-1-3-7-11)10-14(13(16)17)8-4-5-9-14/h1-3,6-7H,4-5,8-10H2,(H,16,17)
• InChIKey: IFUOVRORMCMUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-phenylethyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-oxo-2-phenylethyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(2-oxo-2-phenylethyl)cyclopentanecarboxylic acid

Database IDs

• PubChem SID: 162219101
• PubChem CID: 12255257

CALCULATED PROPERTIES

• Acid pKa: 4.225881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5859455
• LogD (pH = 7.4): -0.1355125
• Log P: 2.8801682
• Molar Refractivity: 63.8294 cm^3
• Polarizability: 24.897047 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true