spiro[5.5]undecane-2,4-dione

• ChemBase ID: 248870
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C1(=O)CC(=O)CC2(C1)CCCCC2
• Canonical SMILES: O=C1CC(=O)CC2(C1)CCCCC2
• InChI: InChI=1S/C11H16O2/c12-9-6-10(13)8-11(7-9)4-2-1-3-5-11/h1-8H2
• InChIKey: LKFBIHAJCFDIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[5.5]undecane-2,4-dione
• IUPAC Traditional name: spiro[5.5]undecane-2,4-dione
• Synonyms: spiro[5.5]undecane-2,4-dione

Database IDs

• CAS Number: 1481-99-8
• MDL Number: MFCD03844396
• PubChem SID: 164304780
• PubChem CID: 4962152

CALCULATED PROPERTIES

• Acid pKa: 7.5317206
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2739415
• LogD (pH = 7.4): 2.0380225
• Log P: 2.2779572
• Molar Refractivity: 49.9651 cm^3
• Polarizability: 19.679745 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%; 97%