2-(2-phenylethyl)cyclopentan-1-one

• ChemBase ID: 286337
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(=O)C(CCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCCC1CCc1ccccc1
• InChI: InChI=1S/C13H16O/c14-13-8-4-7-12(13)10-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
• InChIKey: KWUMHBBOKACBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)cyclopentan-1-one
• IUPAC Traditional name: 2-(2-phenylethyl)cyclopentan-1-one
• Synonyms: 2-(2-phenylethyl)cyclopentan-1-one

Database IDs

• MDL Number: MFCD01024568
• PubChem SID: 180671868
• PubChem CID: 10081183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.609553
• LogD (pH = 7.4): 3.609553
• Log P: 3.609553
• Molar Refractivity: 57.5179 cm^3
• Polarizability: 22.585384 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%