oxane-2,4,6-trione

• ChemBase ID: 87162
• Molecular Formular: C5H4O4
• Molecular Mass: 128.08286
• Monoisotopic Mass: 128.01095861
• SMILES: O1C(=O)CC(=O)CC1=O
• Canonical SMILES: O=C1CC(=O)OC(=O)C1
• InChI: InChI=1S/C5H4O4/c6-3-1-4(7)9-5(8)2-3/h1-2H2
• InChIKey: UNBPFPUTIKOOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-2,4,6-trione
• IUPAC Traditional name: oxane-2,4,6-trione
• Synonyms: 1,3-Acetonedicarboxylic acid anhydride 98%

Database IDs

• CAS Number: 10521-08-1
• MDL Number: MFCD07783094
• PubChem SID: 162074278
• PubChem CID: 12439073

CALCULATED PROPERTIES

• Acid pKa: 1.9400911
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.510831
• LogD (pH = 7.4): -5.3852034
• Log P: 0.02490871
• Molar Refractivity: 25.6776 cm^3
• Polarizability: 10.346688 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true