3-oxaspiro[5.5]undecan-9-one

• ChemBase ID: 235915
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C12(CCC(=O)CC1)CCOCC2
• Canonical SMILES: O=C1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C10H16O2/c11-9-1-3-10(4-2-9)5-7-12-8-6-10/h1-8H2
• InChIKey: OOKHKTHERWWYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxaspiro[5.5]undecan-9-one
• IUPAC Traditional name: 3-oxaspiro[5.5]undecan-9-one
• Synonyms: 3-oxaspiro[5.5]undecan-9-one

Database IDs

• MDL Number: MFCD17013084
• PubChem SID: 164291825
• PubChem CID: 68765783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2527442
• LogD (pH = 7.4): 1.2527442
• Log P: 1.2527442
• Molar Refractivity: 46.8204 cm^3
• Polarizability: 18.457602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%