2-[1-(2-phenylethyl)cyclopentyl]acetic acid

• ChemBase ID: 274251
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C(=O)(CC1(CCc2ccccc2)CCCC1)O
• Canonical SMILES: OC(=O)CC1(CCCC1)CCc1ccccc1
• InChI: InChI=1S/C15H20O2/c16-14(17)12-15(9-4-5-10-15)11-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,17)
• InChIKey: QPMZEGFCQHYYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)cyclopentyl]acetic acid
• IUPAC Traditional name: [1-(2-phenylethyl)cyclopentyl]acetic acid
• Synonyms: 2-[1-(2-phenylethyl)cyclopentyl]acetic acid

Database IDs

• MDL Number: MFCD16353445
• PubChem SID: 164330161
• PubChem CID: 54593092

CALCULATED PROPERTIES

• Acid pKa: 4.945348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.296171
• LogD (pH = 7.4): 1.5361032
• Log P: 3.9571776
• Molar Refractivity: 67.5921 cm^3
• Polarizability: 26.607971 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.363

Product Information

• Purity: 95%