spiro[2.5]octane-5,7-dione

• ChemBase ID: 797839
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C1CC21CC(=O)CC(=O)C2
• Canonical SMILES: O=C1CC(=O)CC2(C1)CC2
• InChI: InChI=1S/C8H10O2/c9-6-3-7(10)5-8(4-6)1-2-8/h1-5H2
• InChIKey: ILINANKAWQCKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[2.5]octane-5,7-dione
• IUPAC Traditional name: spiro[2.5]octane-5,7-dione
• Synonyms: Spiro[2.5]octane-5,7-dione

Database IDs

• CAS Number: 893411-52-4

CALCULATED PROPERTIES

• Acid pKa: 7.5317197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94023544
• LogD (pH = 7.4): 0.70431614
• Log P: 0.94425124
• Molar Refractivity: 36.1621 cm^3
• Polarizability: 14.171939 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%