octahydropentalene-2,5-dione

• ChemBase ID: 797866
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C12CC(=O)CC1CC(=O)C2
• Canonical SMILES: O=C1CC2C(C1)CC(=O)C2
• InChI: InChI=1S/C8H10O2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-6H,1-4H2
• InChIKey: HAFQHNGZPQYKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropentalene-2,5-dione
• IUPAC Traditional name: hexahydropentalene-2,5-dione
• Synonyms: Cis-Bicyclo[3.3.0]octane-3,7-dione

Database IDs

• CAS Number: 51716-63-3

CALCULATED PROPERTIES

• Polarizability: 14.171939 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.434042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41928884
• LogD (pH = 7.4): 0.41928884
• Log P: 0.41928884
• Molar Refractivity: 36.1838 cm^3

PROPERTIES

Product Information

• Purity: 97%