1,3-diethyl 2-[2-(dichloromethylidene)cyclohexyl]propanedioate

• ChemBase ID: 120421
• Molecular Formular: C14H20Cl2O4
• Molecular Mass: 323.2122
• Monoisotopic Mass: 322.07386448
• SMILES: C(C1C(=C(Cl)Cl)CCCC1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C1CCCCC1=C(Cl)Cl)C(=O)OCC
• InChI: InChI=1S/C14H20Cl2O4/c1-3-19-13(17)11(14(18)20-4-2)9-7-5-6-8-10(9)12(15)16/h9,11H,3-8H2,1-2H3
• InChIKey: WPAWDALMLDLLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[2-(dichloromethylidene)cyclohexyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[2-(dichloromethylidene)cyclohexyl]propanedioate
• Synonyms: diethyl 2-(2-(dichloromethylene)cyclohexyl)malonate

Database IDs

• PubChem SID: 162214774
• PubChem CID: 2771880

CALCULATED PROPERTIES

• Acid pKa: 14.468446
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5125425
• LogD (pH = 7.4): 3.5125425
• Log P: 3.5125425
• Molar Refractivity: 88.4738 cm^3
• Polarizability: 30.880209 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true