4-{1,4-dioxaspiro[4.5]decan-8-yl}cyclohexan-1-one

• ChemBase ID: 293941
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: C1(CCC(=O)CC1)C1CCC2(CC1)OCCO2
• Canonical SMILES: O=C1CCC(CC1)C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C14H22O3/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-12H,1-10H2
• InChIKey: ZNWLFTSPNBLXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,4-dioxaspiro[4.5]decan-8-yl}cyclohexan-1-one
• IUPAC Traditional name: 4-{1,4-dioxaspiro[4.5]decan-8-yl}cyclohexan-1-one
• Synonyms: 4-(1,4-Dioxaspiro[4.5]decan-8-yl)cyclohexanone

Database IDs

• CAS Number: 56309-94-5
• MDL Number: MFCD00809704
• PubChem SID: 180679472
• PubChem CID: 810913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4577038
• LogD (pH = 7.4): 2.4577038
• Log P: 2.4577038
• Molar Refractivity: 64.8374 cm^3
• Polarizability: 25.794895 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%