tert-butyl 4-oxocyclohexane-1-carboxylate

• ChemBase ID: 245872
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C(=O)(OC(C)(C)C)C1CCC(=O)CC1
• Canonical SMILES: O=C(C1CCC(=O)CC1)OC(C)(C)C
• InChI: InChI=1S/C11H18O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h8H,4-7H2,1-3H3
• InChIKey: HYNBSBAWGATECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxocyclohexane-1-carboxylate
• Synonyms: tert-butyl 4-oxocyclohexane-1-carboxylate; tert-Butyl 4-oxocyclohexanecarboxylate

Database IDs

• CAS Number: 38446-95-6
• MDL Number: MFCD08061192
• PubChem SID: 164301782
• PubChem CID: 14940589

CALCULATED PROPERTIES

• Acid pKa: 19.186611
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9107925
• LogD (pH = 7.4): 1.9107925
• Log P: 1.9107925
• Molar Refractivity: 53.062 cm^3
• Polarizability: 21.113459 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%; 95+%