2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)cyclohexan-1-one

• ChemBase ID: 191890
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C1(C(C(C(C(=O)C1)C(=O)C)c1cnccc1)C(=O)C)(O)C
• Canonical SMILES: CC(=O)C1C(=O)CC(C(C1c1cccnc1)C(=O)C)(C)O
• InChI: InChI=1S/C16H19NO4/c1-9(18)13-12(20)7-16(3,21)15(10(2)19)14(13)11-5-4-6-17-8-11/h4-6,8,13-15,21H,7H2,1-3H3
• InChIKey: ZJZDWFLRWJXMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)cyclohexan-1-one
• IUPAC Traditional name: 2,4-diacetyl-5-hydroxy-5-methyl-3-(pyridin-3-yl)cyclohexan-1-one

Database IDs

• PubChem SID: 164247800
• PubChem CID: 2988876

CALCULATED PROPERTIES

• Acid pKa: 11.497483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42830235
• LogD (pH = 7.4): 0.5124409
• Log P: 0.5136924
• Molar Refractivity: 76.3676 cm^3
• Polarizability: 29.823856 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds