1,3-dioxetane-2,4-dione

• ChemBase ID: 125128
• Molecular Formular: C2O4
• Molecular Mass: 88.019
• Monoisotopic Mass: 87.97965848
• SMILES: O=C1OC(=O)O1
• Canonical SMILES: O=C1OC(=O)O1
• InChI: InChI=1S/C2O4/c3-1-5-2(4)6-1
• InChIKey: IUPJSFOHUQGEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxetane-2,4-dione
• IUPAC Systematic name: 1,3-Dioxetane-2,4-dione
• IUPAC Traditional name: 1,3-dioxetanedione
• Synonyms: 1,3-Dioxetanedione

Database IDs

• PubChem SID: 162219478
• PubChem CID: 17801328
• Wikipedia Title: 1,3-Dioxetanedione

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76844674
• LogD (pH = 7.4): 0.76844674
• Log P: 0.76844674
• Molar Refractivity: 12.5856 cm^3
• Polarizability: 5.6277657 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true