cyclopent-3-en-1-one

• ChemBase ID: 800299
• Molecular Formular: C5H6O
• Molecular Mass: 82.10054
• Monoisotopic Mass: 82.04186481
• SMILES: C1(=O)CC=CC1
• Canonical SMILES: O=C1CC=CC1
• InChI: InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2
• InChIKey: KQAVUGAZLAPNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopent-3-en-1-one
• IUPAC Traditional name: cyclopent-3-en-1-one
• Synonyms: Cyclopent-3-enone

Database IDs

• CAS Number: 14320-37-7

CALCULATED PROPERTIES

• Acid pKa: 15.840953
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6817039
• LogD (pH = 7.4): 0.6817039
• Log P: 0.6817039
• Molar Refractivity: 24.763 cm^3
• Polarizability: 9.0400715 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%