1-(cyclopent-2-en-1-yl)propan-2-one

• ChemBase ID: 108772
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CC(=O)CC1CCC=C1
• Canonical SMILES: CC(=O)CC1CCC=C1
• InChI: InChI=1S/C8H12O/c1-7(9)6-8-4-2-3-5-8/h2,4,8H,3,5-6H2,1H3
• InChIKey: LHAJIBPLECWWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopent-2-en-1-yl)propan-2-one
• IUPAC Traditional name: 1-(cyclopent-2-en-1-yl)propan-2-one
• Synonyms: 2-CYCLOPENTEN-1-YL ACETONE

Database IDs

• CAS Number: 105-24-8
• PubChem SID: 162094189
• PubChem CID: 98095

CALCULATED PROPERTIES

• Acid pKa: 19.561928
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6018932
• LogD (pH = 7.4): 1.6018932
• Log P: 1.6018932
• Molar Refractivity: 38.4877 cm^3
• Polarizability: 14.569685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208661

MP Biomedicals Rare Chemical collection