oxiran-2-one

• ChemBase ID: 125598
• Molecular Formular: C2H2O2
• Molecular Mass: 58.03608
• Monoisotopic Mass: 58.0054793
• SMILES: O=C1OC1
• Canonical SMILES: C1OC1=O
• InChI: InChI=1S/C2H2O2/c3-2-1-4-2/h1H2
• InChIKey: HZSIFDFXFAXICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxiran-2-one
• IUPAC Traditional name: acetolactone
• Synonyms: Acetolactone

Database IDs

• CAS Number: 42879-41-4
• PubChem SID: 162219948
• PubChem CID: 445391
• Chemspider ID: 393042
• Wikipedia Title: Acetolactone

CALCULATED PROPERTIES

• Acid pKa: 17.311361
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.37612262
• LogD (pH = 7.4): -0.37612262
• Log P: -0.37612262
• Molar Refractivity: 10.8537 cm^3
• Polarizability: 4.572365 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true