ChemSpider 2D Image | (2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl (9E,12E,15E)-9,12,15-octadecatrienoate | C39H66O5

(2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl (9E,12E,15E)-9,12,15-octadecatrienoate

  • Molecular FormulaC39H66O5
  • Average mass614.938 Da
  • Monoisotopic mass614.491028 Da
  • ChemSpider ID59697405

  • 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

(2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl (9E,12E,15E)-9,12,15-octadecatrienoate [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyl-(9E,12E,15E)-9,12,15-octadecatrienoat [German] [ACD/IUPAC Name]
(9E,12E,15E)-9,12,15-Octadécatriénoate de (2S)-1-hydroxy-3-[(9E,12E)-9,12-octadecadienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
9,12,15-Octadecatrienoic acid, (1S)-2-hydroxy-1-[[[(9E,12E)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]ethyl ester, (9E,12E,15E)- [ACD/Index Name]
(2S)-1-hydroxy-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12,15-trienoate
DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 668.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±6.0 kJ/mol
Flash Point: 187.6±25.0 °C
Index of Refraction: 1.495
Molar Refractivity: 188.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 2
ACD/LogP: 13.72
ACD/LogD (pH 5.5): 11.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 74.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 645.2±3.0 cm3

Click to predict properties on the Chemicalize site


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