ethyl 4-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylate

• ChemBase ID: 84876
• Molecular Formular: C13H20O4
• Molecular Mass: 240.2955
• Monoisotopic Mass: 240.13615912
• SMILES: O=C(C1CC/C(=C\C(=O)OCC)/CC1)OCC
• Canonical SMILES: CCOC(=O)/C=C/1\CCC(CC1)C(=O)OCC
• InChI: InChI=1S/C13H20O4/c1-3-16-12(14)9-10-5-7-11(8-6-10)13(15)17-4-2/h9,11H,3-8H2,1-2H3/b10-9-
• InChIKey: LLSDJLRZFSIZFR-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylate
• Synonyms: ethyl 4-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD00205579
• PubChem SID: 162071992
• PubChem CID: 2794961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4944055
• LogD (pH = 7.4): 2.4944055
• Log P: 2.4944055
• Molar Refractivity: 64.523 cm^3
• Polarizability: 25.256077 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true