ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexane-1-carboxylate

• ChemBase ID: 80392
• Molecular Formular: C14H24O4
• Molecular Mass: 256.33796
• Monoisotopic Mass: 256.16745925
• SMILES: O=C(C1CC(CCC(=O)OCC)CCC1)OCC
• Canonical SMILES: CCOC(=O)CCC1CCCC(C1)C(=O)OCC
• InChI: InChI=1S/C14H24O4/c1-3-17-13(15)9-8-11-6-5-7-12(10-11)14(16)18-4-2/h11-12H,3-10H2,1-2H3
• InChIKey: OKHHFAGPJJDJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexane-1-carboxylate
• Synonyms: ethyl 3-(3-ethoxy-3-oxopropyl)cyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD00110305
• PubChem SID: 162067512
• PubChem CID: 2776074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.751475
• LogD (pH = 7.4): 2.751475
• Log P: 2.751475
• Molar Refractivity: 68.2973 cm^3
• Polarizability: 27.336819 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true