ChemSpider 2D Image | (2S)-3-Hydroxy-2-[(9E)-9-tetradecenoyloxy]propyl (5E,8E,11E,14E,17E)-5,8,11,14,17-icosapentaenoate | C37H60O5

(2S)-3-Hydroxy-2-[(9E)-9-tetradecenoyloxy]propyl (5E,8E,11E,14E,17E)-5,8,11,14,17-icosapentaenoate

  • Molecular FormulaC37H60O5
  • Average mass584.869 Da
  • Monoisotopic mass584.444092 Da
  • ChemSpider ID59697699

  • 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)-3-Hydroxy-2-[(9E)-9-tetradecenoyloxy]propyl (5E,8E,11E,14E,17E)-5,8,11,14,17-icosapentaenoate [ACD/IUPAC Name]
(2S)-3-Hydroxy-2-[(9E)-9-tetradecenoyloxy]propyl-(5E,8E,11E,14E,17E)-5,8,11,14,17-icosapentaenoat [German] [ACD/IUPAC Name]
(5E,8E,11E,14E,17E)-5,8,11,14,17-Icosapentaénoate de (2S)-3-hydroxy-2-[(9E)-9-tetradecenoyloxy]propyle [French] [ACD/IUPAC Name]
5,8,11,14,17-Eicosapentaenoic acid, (2S)-3-hydroxy-2-[[(9E)-1-oxo-9-tetradecen-1-yl]oxy]propyl ester, (5E,8E,11E,14E,17E)- [ACD/Index Name]
(2S)-3-hydroxy-2-(tetradec-9-enoyloxy)propyl icosa-5,8,11,14,17-pentaenoate
DG(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z)/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: 648.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±6.0 kJ/mol
Flash Point: 184.8±25.0 °C
Index of Refraction: 1.502
Molar Refractivity: 178.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 2
ACD/LogP: 11.93
ACD/LogD (pH 5.5): 9.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4735532.00
ACD/LogD (pH 7.4): 9.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4735532.00
Polar Surface Area: 73 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 605.8±3.0 cm3

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