2-ethyl-2,6,6-trimethylpiperidin-4-one

• ChemBase ID: 306294
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C1C(NC(CC1=O)(C)CC)(C)C
• Canonical SMILES: CCC1(C)CC(=O)CC(N1)(C)C
• InChI: InChI=1S/C10H19NO/c1-5-10(4)7-8(12)6-9(2,3)11-10/h11H,5-7H2,1-4H3
• InChIKey: JCBSYOKILZXFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2,6,6-trimethylpiperidin-4-one
• IUPAC Traditional name: 2-ethyl-2,6,6-trimethylpiperidin-4-one
• Synonyms: 2-Ethyl-2,6,6-trimethylpiperidin-4-one

Database IDs

• CAS Number: 133568-79-3

CALCULATED PROPERTIES

• Acid pKa: 18.510174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1805168
• LogD (pH = 7.4): 0.44671038
• Log P: 1.7069106
• Molar Refractivity: 49.8068 cm^3
• Polarizability: 20.021254 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil