3-hydroxycyclopent-2-en-1-one

• ChemBase ID: 37160
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C1=C(CCC1=O)O
• Canonical SMILES: OC1=CC(=O)CC1
• InChI: InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2
• InChIKey: GGWUYXFIBJPQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxycyclopent-2-en-1-one
• IUPAC Traditional name: 3-hydroxycyclopent-2-en-1-one
• Synonyms: 3-Hydroxycyclopent-2-en-1-one

Database IDs

• CAS Number: 5870-62-2
• MDL Number: MFCD12028109
• PubChem SID: 161000467
• PubChem CID: 138618

CALCULATED PROPERTIES

• Acid pKa: 8.75483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21445335
• LogD (pH = 7.4): 0.19592741
• Log P: 0.21469472
• Molar Refractivity: 26.786 cm^3
• Polarizability: 9.687176 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false