ethyl 3-cyclohexyl-3-oxopropanoate

• ChemBase ID: 268464
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C(C(=O)C1CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCCCC1
• InChI: InChI=1S/C11H18O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h9H,2-8H2,1H3
• InChIKey: ASYASKBLHYSMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyclohexyl-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-cyclohexyl-3-oxopropanoate
• Synonyms: Ethyl 3-cyclohexy-3-oxo-propionate; ethyl 3-cyclohexyl-3-oxopropanoate

Database IDs

• CAS Number: 15971-92-3
• MDL Number: MFCD04115574
• PubChem SID: 164324374
• PubChem CID: 266327

CALCULATED PROPERTIES

• Acid pKa: 9.536617
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6146727
• LogD (pH = 7.4): 2.6115568
• Log P: 2.6147125
• Molar Refractivity: 53.2588 cm^3
• Polarizability: 21.113459 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%; 95+%; 98%