Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylicacid, 1,4-dimethyl ester (29412-62-2)

The Dimethyl 1,4-cubanedicarboxylate, with the CAS registry number 29412-62-2, is also called Cubane-1,4-dicarboylic acid dimethyl ester. The molecular formula of the chemical is C₁₂H₁₂O₄. While dealing with this chemical, you should be cautious not to breathe dust and avoid contact with skin and eyes.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.36; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 37.62; (8)ACD/KOC (pH 7.4): 37.62; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 50.8 cm³; (15)Molar Volume: 130.7 cm³; (16)Polarizability: 20.14×10^-24cm³; (17)Surface Tension: 82.8 dyne/cm; (18)Density: 1.684 g/cm³; (19)Flash Point: 131.3 °C; (20)Enthalpy of Vaporization: 50.81 kJ/mol; (21)Boiling Point: 270 °C at 760 mmHg; (22)Vapour Pressure: 0.00702 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C24C1C5C3(C(=O)OC)C1C2C3C45
(2)InChI: InChI=1/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3
(3)InChIKey: OXBMFCGRQJNAOY-UHFFFAOYAD