spiro[3.5]nonane-6,8-dione

• ChemBase ID: 797844
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C1CCC21CC(=O)CC(=O)C2
• Canonical SMILES: O=C1CC(=O)CC2(C1)CCC2
• InChI: InChI=1S/C9H12O2/c10-7-4-8(11)6-9(5-7)2-1-3-9/h1-6H2
• InChIKey: UIGXEVGBZZHZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[3.5]nonane-6,8-dione
• IUPAC Traditional name: spiro[3.5]nonane-6,8-dione
• Synonyms: Spiro[3.5]nonane-6,8-dione

Database IDs

• CAS Number: 221342-48-9

CALCULATED PROPERTIES

• Acid pKa: 7.5317206
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3848041
• LogD (pH = 7.4): 1.1488851
• Log P: 1.3888199
• Molar Refractivity: 40.7631 cm^3
• Polarizability: 16.005707 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%