10,12-DOCOSADIYNEDIOIC ACID

The 10,12-Docosadiynedioicacid, with the CAS registry number 28393-02-4, has the systematic name of docosa-10,12-diynedioic acid. It is a kind of light sensitive chemcial, and should be stored in the dry and cool environment. And the molecular formula of this chemical is C₂₂H₃₄O₄.

The physical properties of 10,12-Docosadiynedioicacid are as following: (1)ACD/LogP: 6.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.94; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 1377.78; (6)ACD/BCF (pH 7.4): 1.32; (7)ACD/KOC (pH 5.5): 2161.39; (8)ACD/KOC (pH 7.4): 2.07; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 103.11 cm³; (15)Molar Volume: 347.5 cm³; (16)Polarizability: 40.87×10^-24cm³; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.043 g/cm³; (19)Flash Point: 310.6 °C; (20)Enthalpy of Vaporization: 93 kJ/mol; (21)Boiling Point: 566.7 °C at 760 mmHg; (22)Vapour Pressure: 2.52E-14 mmHg at 25°C.

Uses of 10,12-Docosadiynedioicacid: It can react with thioacetic acid S-(2-amino-ethyl ester); hydrochloride to produce 21-(2-acetylsulfanyl-ethylcarbamoyl)-heneicosa-10,12-diynoic acid. This reaction will need reagents BOP and Et₃N, and the solvent acetonitrile. The reaction time is 15 hours with temperature of 25°C, and the yield is about 71%.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCC#CC#CCCCCCCCCC(=O)O
(2)InChI: InChI=1/C22H34O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h5-20H2,(H,23,24)(H,25,26)
(3)InChIKey: XCUAGNLOPZWTEH-UHFFFAOYAM