1,3a,4,6a-tetrahydropentalene-1,4-dione

• ChemBase ID: 80251
• Molecular Formular: C8H6O2
• Molecular Mass: 134.13204
• Monoisotopic Mass: 134.03677943
• SMILES: O=C1C=CC2C1C=CC2=O
• Canonical SMILES: O=C1C=CC2C1C=CC2=O
• InChI: InChI=1S/C8H6O2/c9-7-3-1-5-6(7)2-4-8(5)10/h1-6H
• InChIKey: OHMSVTZRGLRQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3a,4,6a-tetrahydropentalene-1,4-dione
• IUPAC Traditional name: 3a,6a-dihydropentalene-1,4-dione
• Synonyms: 1,3a,4,6a-tetrahydropentalene-1,4-dione

Database IDs

• MDL Number: MFCD00829432
• PubChem SID: 162067371
• PubChem CID: 2775945

CALCULATED PROPERTIES

• Acid pKa: 13.1129465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.92687017
• LogD (pH = 7.4): 0.92686933
• Log P: 0.92687017
• Molar Refractivity: 38.4222 cm^3
• Polarizability: 13.679016 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true