BRASSIDIC ACID

The CAS register number of 13-Docosenoic acid,(13E)- is 506-33-2. It also can be called as Brassidic acid (6CI) and the IUPAC name about this chemical is (E)-docos-13-enoic acid. The molecular formula about this chemical is C₂₂H₄₂O₂ and the molecular weight is 338.57. It belongs to the following product categories which include Fatty & Aliphatic Acids, Esters, Alcohols & Derivatives and so on.

Physical properties about 13-Docosenoic acid,(13E)- are: (1)ACD/LogP: 9.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.03; (4)ACD/LogD (pH 7.4): 7.23; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 44138.96; (7)ACD/KOC (pH 5.5): 840838.63; (8)ACD/KOC (pH 7.4): 13489.03; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 105.59 cm³; (15)Molar Volume: 379.9 cm³; (16)Polarizability: 41.86x10^-24cm³; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 0.891 g/cm³; (19)Flash Point: 349.9 °C; (20)Enthalpy of Vaporization: 69.72 kJ/mol; (21)Boiling Point: 386.1 °C at 760 mmHg; (22)Vapour Pressure: 4.91E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCC/C=C/CCCCCCCC
(2)InChI: InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
(3)InChIKey: DPUOLQHDNGRHBS-MDZDMXLPBV
(4)Std. InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
(5)Std. InChIKey: DPUOLQHDNGRHBS-MDZDMXLPSA-N