ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E,12E)-9,12-octadecadienoyloxy]propyl (13E)-13-docosenoate | C45H84NO8P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E,12E)-9,12-octadecadienoyloxy]propyl (13E)-13-docosenoate

  • Molecular FormulaC45H84NO8P
  • Average mass798.124 Da
  • Monoisotopic mass797.593445 Da
  • ChemSpider ID59699083

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(13E)-13-Docosénoate de (2R)-3-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-2-[(9E,12E)-9,12-octadecadienoyloxy]propyle [French] [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E,12E)-9,12-octadecadienoyloxy]propyl (13E)-13-docosenoate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E,12E)-9,12-octadecadienoyloxy]propyl-(13E)-13-docosenoat [German] [ACD/IUPAC Name]
13-Docosenoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[[(9E,12E)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl ester, (13E)- [ACD/Index Name]
(2-aminoethoxy)[(2R)-3-(docos-13-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid
PE(22:1(13Z)/18:2(9Z,12Z))

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 794.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 125.5±6.0 kJ/mol
Flash Point: 434.0±35.7 °C
Index of Refraction: 1.488
Molar Refractivity: 229.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 2
ACD/LogP: 16.40
ACD/LogD (pH 5.5): 10.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 918010.63
ACD/LogD (pH 7.4): 10.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 739580.81
Polar Surface Area: 144 Å2
Polarizability: 91.0±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 797.6±3.0 cm3

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