ChemSpider 2D Image | (2S)-1-Hydroxy-3-{[(6E,8E,11E)-5-hydroxy-6,8,11-icosatrienoyl]oxy}-2-propanyl docosanoate | C45H82O6

(2S)-1-Hydroxy-3-{[(6E,8E,11E)-5-hydroxy-6,8,11-icosatrienoyl]oxy}-2-propanyl docosanoate

  • Molecular FormulaC45H82O6
  • Average mass719.129 Da
  • Monoisotopic mass718.611145 Da
  • ChemSpider ID117216047

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-1-Hydroxy-3-{[(6E,8E,11E)-5-hydroxy-6,8,11-icosatrienoyl]oxy}-2-propanyl docosanoate [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-{[(6E,8E,11E)-5-hydroxy-6,8,11-icosatrienoyl]oxy}-2-propanyl-docosanoat [German] [ACD/IUPAC Name]
Docosanoate de (2S)-1-hydroxy-3-{[(6E,8E,11E)-5-hydroxy-6,8,11-icosatrienoyl]oxy}-2-propanyle [French] [ACD/IUPAC Name]
Docosanoic acid, (1S)-2-hydroxy-1-[[[(6E,8E,11E)-5-hydroxy-1-oxo-6,8,11-eicosatrien-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 757.3±59.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 205.6±26.1 °C
Index of Refraction: 1.487
Molar Refractivity: 217.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 2
ACD/LogP: 16.62
ACD/LogD (pH 5.5): 15.19
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.19
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 93 Å2
Polarizability: 86.1±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 754.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement