1-benzylcyclopentane-1-carboxylic acid

• ChemBase ID: 288296
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: O=C(C1(Cc2ccccc2)CCCC1)O
• Canonical SMILES: OC(=O)C1(CCCC1)Cc1ccccc1
• InChI: InChI=1S/C13H16O2/c14-12(15)13(8-4-5-9-13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
• InChIKey: PJWROSNRJZXGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-benzylcyclopentane-1-carboxylic acid
• Synonyms: 1-Benzylcyclopentanecarboxylic acid

Database IDs

• CAS Number: 220875-85-4
• PubChem SID: 180673827
• PubChem CID: 22660131

CALCULATED PROPERTIES

• Log P: 3.579975
• Molar Refractivity: 58.4419 cm^3
• Polarizability: 22.9979 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.7046995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7209365
• LogD (pH = 7.4): 0.9431727

PROPERTIES

Product Information

• Purity: 95+%