ChemSpider 2D Image | (2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl (11E,14E)-11,14-icosadienoate | C41H72O5

(2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl (11E,14E)-11,14-icosadienoate

  • Molecular FormulaC41H72O5
  • Average mass645.007 Da
  • Monoisotopic mass644.537964 Da
  • ChemSpider ID59697409
  • 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

(11E,14E)-11,14-Icosadiénoate de (2S)-1-hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl (11E,14E)-11,14-icosadienoate [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl-(11E,14E)-11,14-icosadienoat [German] [ACD/IUPAC Name]
11,14-Eicosadienoic acid, (1S)-2-hydroxy-1-[[[(9E,12E)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]ethyl ester, (11E,14E)- [ACD/Index Name]
(2S)-1-hydroxy-3-(octadeca-9,12-dienoyloxy)propan-2-yl icosa-11,14-dienoate
DG(18:2(9Z,12Z)/20:2(11Z,14Z)/0:0)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 689.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.5±6.0 kJ/mol
Flash Point: 190.3±20.8 °C
Index of Refraction: 1.488
Molar Refractivity: 197.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 2
ACD/LogP: 15.46
ACD/LogD (pH 5.5): 13.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 78.2±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 684.6±3.0 cm3

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