Diethyl 2-(2-oxocyclohexyl)malonate (4039-31-0)

The Diethyl 2-(2-oxocyclohexyl)malonate with the CAS number 4039-31-0 is also called propanedioic acid, 2-(2-oxocyclohexyl)-, diethyl ester. The systematic name is diethyl (2-oxocyclohexyl)propanedioate. Its molecular formula is C₁₃H₂₀O₅. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Diethyl 2-(2-oxocyclohexyl)malonate are: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 69.67 Å²; (7)Index of Refraction: 1.471; (8)Molar Refractivity: 63.747 cm³; (9)Molar Volume: 228.053 cm³; (10)Polarizability: 25.271×10^-24cm³; (11)Surface Tension: 39.94 dyne/cm; (12)Enthalpy of Vaporization: 58.129 kJ/mol; (13)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)C1C(=O)CCCC1
(2)InChI: InChI=1/C13H20O5/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h9,11H,3-8H2,1-2H3
(3)InChIKey: DDSRUIQCMVMASX-UHFFFAOYAQ