ChemSpider 2D Image | (2S)-3-Hydroxy-2-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]propyl (13Z)-13-docosenoate | C45H80O5

(2S)-3-Hydroxy-2-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]propyl (13Z)-13-docosenoate

  • Molecular FormulaC45H80O5
  • Average mass701.114 Da
  • Monoisotopic mass700.600586 Da
  • ChemSpider ID24766305

  • 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

(13Z)-13-Docosénoate de (2S)-3-hydroxy-2-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]propyle [French] [ACD/IUPAC Name]
(2S)-3-Hydroxy-2-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]propyl (13Z)-13-docosenoate [ACD/IUPAC Name]
(2S)-3-Hydroxy-2-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]propyl-(13Z)-13-docosenoat [German] [ACD/IUPAC Name]
13-Docosenoic acid, (2S)-3-hydroxy-2-[[(5Z,8Z,11Z)-1-oxo-5,8,11-eicosatrien-1-yl]oxy]propyl ester, (13Z)- [ACD/Index Name]
(2S)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (13Z)-docos-13-enoate
1-Erucoyl-2-meadoyl-sn-glycerol
DAG(22:1/20:3)
DAG(22:1n9/20:3n9)
DAG(22:1w9/20:3w9)
DAG(42:4)
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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: 727.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.3±6.0 kJ/mol
Flash Point: 196.2±26.4 °C
Index of Refraction: 1.487
Molar Refractivity: 215.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 2
ACD/LogP: 17.54
ACD/LogD (pH 5.5): 15.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 85.6±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 750.6±3.0 cm3

Click to predict properties on the Chemicalize site


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