2-oxaspiro[4.6]undecane-1,3-dione

• ChemBase ID: 250367
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C1(=O)OC(=O)CC21CCCCCC2
• Canonical SMILES: O=C1OC(=O)C2(C1)CCCCCC2
• InChI: InChI=1S/C10H14O3/c11-8-7-10(9(12)13-8)5-3-1-2-4-6-10/h1-7H2
• InChIKey: HGWGHPIQAKFEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxaspiro[4.6]undecane-1,3-dione
• IUPAC Traditional name: 2-oxaspiro[4.6]undecane-1,3-dione
• Synonyms: 2-oxaspiro[4.6]undecane-1,3-dione

Database IDs

• CAS Number: 4401-21-2
• MDL Number: MFCD06808627
• PubChem SID: 164306277
• PubChem CID: 12255259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1492383
• LogD (pH = 7.4): 2.1492383
• Log P: 2.1492383
• Molar Refractivity: 46.0089 cm^3
• Polarizability: 18.563194 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%