2-(diethylamino)cyclohexan-1-one

• ChemBase ID: 236925
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C1(C(=O)CCCC1)N(CC)CC
• Canonical SMILES: CCN(C1CCCCC1=O)CC
• InChI: InChI=1S/C10H19NO/c1-3-11(4-2)9-7-5-6-8-10(9)12/h9H,3-8H2,1-2H3
• InChIKey: UNWHEYKBHKVKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)cyclohexan-1-one
• IUPAC Traditional name: 2-(diethylamino)cyclohexan-1-one
• Synonyms: 2-(diethylamino)cyclohexan-1-one

Database IDs

• MDL Number: MFCD09035261
• PubChem SID: 164292835
• PubChem CID: 13085448

CALCULATED PROPERTIES

• Acid pKa: 19.21198
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82787156
• LogD (pH = 7.4): 0.9250029
• Log P: 2.0394907
• Molar Refractivity: 50.9636 cm^3
• Polarizability: 20.021254 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%