2-hydroxycyclopent-2-en-1-one

• ChemBase ID: 288674
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: O=C1C(=CCC1)O
• Canonical SMILES: O=C1CCC=C1O
• InChI: InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h2,6H,1,3H2
• InChIKey: WOPKYMRPOKFYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxycyclopent-2-en-1-one
• IUPAC Traditional name: 2-hydroxycyclopent-2-en-1-one
• Synonyms: 2-Hydroxycyclopent-2-en-1-one

Database IDs

• CAS Number: 10493-98-8
• PubChem SID: 180674205
• PubChem CID: 82674

CALCULATED PROPERTIES

• Acid pKa: 9.421833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5227394
• LogD (pH = 7.4): 0.5186821
• Log P: 0.5227914
• Molar Refractivity: 26.7071 cm^3
• Polarizability: 9.687176 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%