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9-Octadecenoic acid(9Z)-,1,1'-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl]ester (4004-05-1)

Identification
Name:9-Octadecenoic acid(9Z)-,1,1'-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl]ester
Synonyms:9-Octadecenoicacid (9Z)-, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediylester (9CI); 9-Octadecenoic acid (Z)-,1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)-;Olein, 1,2-di-, 2-aminoethyl hydrogen phosphate, L- (8CI); Ethanol, 2-amino-,dihydrogen phosphate (ester), monoester with 1,2-diolein, L- (8CI);1,2-Dioleoyl-sn-glycero-3-phosphatidylethanolamine;1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine;1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine;1,2-Dioleoyl-sn-glycero-3-phosphorylethanolamine; Coatsome MC 8181; Coatsome ME8181; DOPE; Dioleoyl-L-a-phosphatidylethanolamine; Dioleoylphosphatidylethanolamine; L-a-Dioleoylphosphatidylethanolamine
CAS:4004-05-1
Molecular Formula: C41H78 N O8 P
Molecular Weight: 744.03
InChI: InChI=1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
Molecular Structure: (C41H78NO8P) 9-Octadecenoicacid (9Z)-, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediylester...
Properties
Transport:UN 1888
Flash Point: 412.962°C
Boiling Point: 759.221°C at 760 mmHg
Density:1.008g/cm3
Refractive index:1.484
Appearance:lyophilized powder
Specification:

The Dioleoyl phosphoethanolamine with the CAS number 4004-05-1 is also called 9-Octadecenoic acid(9Z)-,1,1'-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl]ester. The systematic name is 3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate. Its molecular formula is C41H78NO8P. This chemical is lyophilized powder.

The properties of the chemical are: (1)ACD/LogP: 14.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.29; (4)ACD/LogD (pH 7.4): 12.2; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8376237.5; (8)ACD/KOC (pH 7.4): 6766294; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 42; (12)Polar Surface Area: 110.41 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 211.05 cm3; (15)Molar Volume: 737.9 cm3; (16)Polarizability: 83.66×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Enthalpy of Vaporization: 120.32 kJ/mol; (19)Vapour Pressure: 3.1×10-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCC\C=C/CCCCCCCC
(2)InChI: InChI=1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-
(3)InChIKey: MWRBNPKJOOWZPW-CLFAGFIQBE

Flash Point: 412.962°C
Storage Temperature: −20°C
Safety Data
Hazard Symbols Xn: Harmful
 

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