3-phenylcyclopent-2-en-1-one

• ChemBase ID: 237717
• Molecular Formular: C11H10O
• Molecular Mass: 158.1965
• Monoisotopic Mass: 158.07316494
• SMILES: C1(=CC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(=C1)c1ccccc1
• InChI: InChI=1S/C11H10O/c12-11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: UHTNKICWCQWOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcyclopent-2-en-1-one
• IUPAC Traditional name: 2-cyclopenten-1-one, 3-phenyl-
• Synonyms: 3-phenylcyclopent-2-en-1-one

Database IDs

• MDL Number: MFCD11934406
• PubChem SID: 164293627
• PubChem CID: 77422

CALCULATED PROPERTIES

• Acid pKa: 16.790506
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5573478
• LogD (pH = 7.4): 2.5573478
• Log P: 2.5573478
• Molar Refractivity: 49.1167 cm^3
• Polarizability: 18.732674 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%