ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate

• ChemBase ID: 264539
• Molecular Formular: C13H22O3
• Molecular Mass: 226.31198
• Monoisotopic Mass: 226.15689456
• SMILES: C1(CC(C(C)(C)C)CCC1=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC(CCC1=O)C(C)(C)C
• InChI: InChI=1S/C13H22O3/c1-5-16-12(15)10-8-9(13(2,3)4)6-7-11(10)14/h9-10H,5-8H2,1-4H3
• InChIKey: JHTDFSYUZRZZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
• Synonyms: ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD16091153
• PubChem SID: 164320449
• PubChem CID: 13184322

CALCULATED PROPERTIES

• Acid pKa: 8.592111
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.277214
• LogD (pH = 7.4): 3.2507398
• Log P: 3.044229
• Molar Refractivity: 62.2301 cm^3
• Polarizability: 24.787045 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%