3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione

• ChemBase ID: 112536
• Molecular Formular: C6H4O3
• Molecular Mass: 124.09416
• Monoisotopic Mass: 124.01604399
• SMILES: C1CC2=C1C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)C2=C1CC2
• InChI: InChI=1S/C6H4O3/c7-5-3-1-2-4(3)6(8)9-5/h1-2H2
• InChIKey: GESSCCPUQBUTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
• IUPAC Traditional name: 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
• Synonyms: ETHYLENE MALEIC ANHYDRIDE

Database IDs

• CAS Number: 9006-26-2
• PubChem SID: 162097497
• PubChem CID: 18413762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8872994
• LogD (pH = 7.4): 0.8872994
• Log P: 0.8872994
• Molar Refractivity: 28.3136 cm^3
• Polarizability: 11.01908 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LU1400000

DETAILS

MP Biomedicals - 05224558

MP Biomedicals Rare Chemical collection