ChemSpider 2D Image | (2S)-1-Hydroxy-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-propanyl docosanoate | C45H82O5

(2S)-1-Hydroxy-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-propanyl docosanoate

  • Molecular FormulaC45H82O5
  • Average mass703.130 Da
  • Monoisotopic mass702.616211 Da
  • ChemSpider ID24766166

  • 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-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-propanyl docosanoate [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-propanyl-docosanoat [German] [ACD/IUPAC Name]
Docosanoate de (2S)-1-hydroxy-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
Docosanoic acid, (1S)-2-hydroxy-1-[[[(5Z,8Z,11Z)-1-oxo-5,8,11-eicosatrien-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl docosanoate
1-Meadoyl-2-behenoyl-sn-glycerol
DAG(20:3/22:0)
DAG(20:3n9/22:0)
DAG(20:3w9/22:0)
DAG(42:3)
More...

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 728.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.4±6.0 kJ/mol
Flash Point: 195.8±26.4 °C
Index of Refraction: 1.482
Molar Refractivity: 215.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 2
ACD/LogP: 18.06
ACD/LogD (pH 5.5): 16.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 85.5±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 757.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement