2-cyclohexyl-3-ethoxy-3-oxopropanoic acid

• ChemBase ID: 311408
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: C(C(=O)O)(C(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)C(C1CCCCC1)C(=O)O
• InChI: InChI=1S/C11H18O4/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,12,13)
• InChIKey: WSIZPDOYJBUYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-3-ethoxy-3-oxopropanoic acid
• IUPAC Traditional name: 2-cyclohexyl-3-ethoxy-3-oxopropanoic acid
• Synonyms: 2-cyclohexyl-3-ethoxy-3-oxopropanoic acid

Database IDs

• CAS Number: 147596-63-2
• MDL Number: MFCD02215247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1161077
• LogD (pH = 7.4): -0.62760085
• Log P: 2.316139
• Molar Refractivity: 54.2304 cm^3
• Polarizability: 21.596575 Å^3
• Polar Surface Area: 63.6 Å^2