buta-1,2,3-triene-1,4-dione

• ChemBase ID: 129775
• Molecular Formular: C4O2
• Molecular Mass: 80.0416
• Monoisotopic Mass: 79.98982924
• SMILES: O=C=C=C=C=O
• Canonical SMILES: O=C=C=C=C=O
• InChI: InChI=1S/C4O2/c5-3-1-2-4-6
• InChIKey: QIQCZROILFZKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: buta-1,2,3-triene-1,4-dione
• IUPAC Traditional name: tetracarbon dioxide
• Synonyms: Tetracarbon dioxide

Database IDs

• PubChem SID: 162224063
• PubChem CID: 15039474
• Wikipedia Title: Tetracarbon_dioxide

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4002
• LogD (pH = 7.4): -0.4002
• Log P: -0.4002
• Molar Refractivity: 16.8492 cm^3
• Polarizability: 6.4064016 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true