3-oxaspiro[5.5]undec-7-en-9-one

• ChemBase ID: 235917
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C1=CC(=O)CCC21CCOCC2
• Canonical SMILES: O=C1CCC2(C=C1)CCOCC2
• InChI: InChI=1S/C10H14O2/c11-9-1-3-10(4-2-9)5-7-12-8-6-10/h1,3H,2,4-8H2
• InChIKey: SWFLJBVLNHOYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxaspiro[5.5]undec-7-en-9-one
• IUPAC Traditional name: 3-oxaspiro[5.5]undec-7-en-9-one
• Synonyms: 3-oxaspiro[5.5]undec-7-en-9-one

Database IDs

• MDL Number: MFCD22196471
• PubChem SID: 164291827
• PubChem CID: 68763689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2505677
• LogD (pH = 7.4): 1.2505677
• Log P: 1.2505677
• Molar Refractivity: 47.9137 cm^3
• Polarizability: 18.214201 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%