spiro[4.5]decan-6-one

• ChemBase ID: 57584
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1CCC2(C1)CCCCC2=O
• Canonical SMILES: O=C1CCCCC21CCCC2
• InChI: InChI=1S/C10H16O/c11-9-5-1-2-6-10(9)7-3-4-8-10/h1-8H2
• InChIKey: GKGDMKSLPPMIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[4.5]decan-6-one
• IUPAC Traditional name: spiro[4.5]decan-6-one
• Synonyms: Spiro[4.5]decan-6-one

Database IDs

• CAS Number: 13388-94-8
• MDL Number: MFCD13248695
• PubChem SID: 162062347
• PubChem CID: 290662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0126064
• LogD (pH = 7.4): 3.0126064
• Log P: 3.0126064
• Molar Refractivity: 44.7227 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false