oxetane-2,4-dione

• ChemBase ID: 128189
• Molecular Formular: C3H2O3
• Molecular Mass: 86.04618
• Monoisotopic Mass: 86.00039392
• SMILES: O=C1OC(=O)C1
• Canonical SMILES: O=C1CC(=O)O1
• InChI: InChI=1S/C3H2O3/c4-2-1-3(5)6-2/h1H2
• InChIKey: KKHUSADXXDNRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetane-2,4-dione
• IUPAC Traditional name: malonic anhydride
• Synonyms: Malonic anhydride; Malonic anhydride

Database IDs

• PubChem SID: 162222500
• PubChem CID: 10176090
• Chemspider ID: 8351595
• Wikipedia Title: Malonic_anhydride

CALCULATED PROPERTIES

• Acid pKa: 6.708498
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22300029
• LogD (pH = 7.4): -0.9674874
• Log P: -0.19694526
• Molar Refractivity: 15.7824 cm^3
• Polarizability: 6.568182 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true