6-cyclohexyl-4-methyl-2H-pyran-2-one

• ChemBase ID: 165213
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(=O)cc(cc(o1)C1CCCCC1)C
• Canonical SMILES: Cc1cc(oc(=O)c1)C1CCCCC1
• InChI: InChI=1S/C12H16O2/c1-9-7-11(14-12(13)8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3
• InChIKey: GPKRKAFTZYODFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclohexyl-4-methyl-2H-pyran-2-one
• IUPAC Traditional name: 6-cyclohexyl-4-methylpyran-2-one
• Synonyms: 6-Cyclohexyl-4-methyl-2H-pyran-2-one

Database IDs

• CAS Number: 14818-35-0
• PubChem SID: 162259346
• PubChem CID: 19858323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9489317
• LogD (pH = 7.4): 2.9489317
• Log P: 2.9489317
• Molar Refractivity: 57.193 cm^3
• Polarizability: 21.654537 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988065

6-Cyclohexyl-4-methyl-2H-pyran-2-one is a a dialkylated pyranone derivative.