octahydropentalene-1,4-dione

• ChemBase ID: 85225
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: O=C1C2C(C(=O)CC2)CC1
• Canonical SMILES: O=C1CCC2C1CCC2=O
• InChI: InChI=1S/C8H10O2/c9-7-3-1-5-6(7)2-4-8(5)10/h5-6H,1-4H2
• InChIKey: CRNNTLZNPCCYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropentalene-1,4-dione
• IUPAC Traditional name: hexahydropentalene-1,4-dione
• Synonyms: perhydropentalene-1,4-dione

Database IDs

• MDL Number: MFCD00832257
• PubChem SID: 162072341
• PubChem CID: 316928

CALCULATED PROPERTIES

• Acid pKa: 17.883463
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9312232
• LogD (pH = 7.4): 0.9312232
• Log P: 0.9312232
• Molar Refractivity: 36.2356 cm^3
• Polarizability: 14.171939 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true