ChemSpider 2D Image | (2S)-1-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-hydroxy-2-propanyl henicosanoate | C41H76O5

(2S)-1-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-hydroxy-2-propanyl henicosanoate

  • Molecular FormulaC41H76O5
  • Average mass649.039 Da
  • Monoisotopic mass648.569275 Da
  • ChemSpider ID7822738

  • 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-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-hydroxy-2-propanyl henicosanoate [ACD/IUPAC Name]
(2S)-1-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-hydroxy-2-propanyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, (1S)-2-hydroxy-1-[[[(9Z,12Z)-1-oxo-9,12-heptadecadien-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
Hénicosanoate de (2S)-1-[(9Z,12Z)-9,12-heptadecadienoyloxy]-3-hydroxy-2-propanyle [French] [ACD/IUPAC Name]
1-(9Z,12Z-heptadecadienoyl)-2-heneicosanoyl-sn-glycerol
DG(17:2(9Z,12Z)/21:0/0:0)[iso2]
DG(17:2/21:0/0:0)[iso2]
DG(17:2_21:0)
DG(38:2)

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

LMGL02010123 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 689.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.6±6.0 kJ/mol
Flash Point: 189.3±19.4 °C
Index of Refraction: 1.477
Molar Refractivity: 197.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 2
ACD/LogP: 16.49
ACD/LogD (pH 5.5): 14.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.36
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: 35.4±3.0 dyne/cm
Molar Volume: 697.4±3.0 cm3

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