ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1E,9E)-1,9-octadecadien-1-yloxy]propyl (13E)-13-docosenoate | C45H86NO7P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1E,9E)-1,9-octadecadien-1-yloxy]propyl (13E)-13-docosenoate

  • Molecular FormulaC45H86NO7P
  • Average mass784.141 Da
  • Monoisotopic mass783.614197 Da
  • ChemSpider ID59699107

  • 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-[(1E,9E)-1,9-octadécadién-1-yloxy]propyle [French] [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1E,9E)-1,9-octadecadien-1-yloxy]propyl (13E)-13-docosenoate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1E,9E)-1,9-octadecadien-1-yloxy]propyl-(13E)-13-docosenoat [German] [ACD/IUPAC Name]
13-Docosenoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[(1E,9E)-1,9-octadecadien-1-yloxy]propyl ester, (13E)- [ACD/Index Name]
(2-aminoethoxy)[(2R)-3-(docos-13-enoyloxy)-2-(octadeca-1,9-dien-1-yloxy)propoxy]phosphinic acid
PE(22:1(13Z)/P-18:1(9Z))

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

Density: 1.0±0.1 g/cm3
Boiling Point: 789.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 431.0±35.7 °C
Index of Refraction: 1.485
Molar Refractivity: 229.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 2
ACD/LogP: 17.43
ACD/LogD (pH 5.5): 11.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4211898.00
ACD/LogD (pH 7.4): 11.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3410150.00
Polar Surface Area: 127 Å2
Polarizability: 91.0±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 800.5±3.0 cm3

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