ethyl 4-cyclohexyl-3-oxobutanoate

• ChemBase ID: 798020
• Molecular Formular: C12H20O3
• Molecular Mass: 212.2854
• Monoisotopic Mass: 212.1412445
• SMILES: C(=O)(CC(=O)CC1CCCCC1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC1CCCCC1
• InChI: InChI=1S/C12H20O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10/h10H,2-9H2,1H3
• InChIKey: OQRIUDRGMXITRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclohexyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-cyclohexyl-3-oxobutanoate
• Synonyms: 4-Cyclohexyl-3-oxo-butyric acid ethyl ester

Database IDs

• CAS Number: 64127-44-2

CALCULATED PROPERTIES

• Acid pKa: 9.448925
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.803265
• LogD (pH = 7.4): 2.7994554
• Log P: 2.803314
• Molar Refractivity: 57.8339 cm^3
• Polarizability: 22.949545 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%