pent-4-en-2-one

• ChemBase ID: 180412
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CC(=O)CC=C
• Canonical SMILES: CC(=O)CC=C
• InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3
• InChIKey: PNJWIWWMYCMZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-2-one
• IUPAC Traditional name: pent-4-en-2-one
• Synonyms: 4-Penten-2-one

Database IDs

• CAS Number: 13891-87-7
• PubChem SID: 164236322
• PubChem CID: 83797

CALCULATED PROPERTIES

• Acid pKa: 16.885258
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.94739634
• LogD (pH = 7.4): 0.94739634
• Log P: 0.94739634
• Molar Refractivity: 25.4668 cm^3
• Polarizability: 9.770434 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true