ChemSpider 2D Image | (2S)-1-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl (4Z,7Z,10Z,13E,16Z)-4,7,10,13,16-docosapentaenoate | C41H68O5

(2S)-1-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl (4Z,7Z,10Z,13E,16Z)-4,7,10,13,16-docosapentaenoate

  • Molecular FormulaC41H68O5
  • Average mass640.976 Da
  • Monoisotopic mass640.506653 Da
  • ChemSpider ID59697321

  • 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-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl (4Z,7Z,10Z,13E,16Z)-4,7,10,13,16-docosapentaenoate [ACD/IUPAC Name]
(2S)-1-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl-(4Z,7Z,10Z,13E,16Z)-4,7,10,13,16-docosapentaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13E,16Z)-4,7,10,13,16-Docosapentaénoate de (2S)-1-[(9E)-9-hexadecenoyloxy]-3-hydroxy-2-propanyle [French] [ACD/IUPAC Name]
4,7,10,13,16-Docosapentaenoic acid, (1S)-2-hydroxy-1-[[[(9E)-1-oxo-9-hexadecen-1-yl]oxy]methyl]ethyl ester, (4Z,7Z,10Z,13E,16Z)- [ACD/Index Name]
(2S)-1-(hexadec-9-enoyloxy)-3-hydroxypropan-2-yl docosa-4,7,10,13,16-pentaenoate
DG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/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: 687.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.3±6.0 kJ/mol
Flash Point: 191.1±25.0 °C
Index of Refraction: 1.499
Molar Refractivity: 197.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 2
ACD/LogP: 14.13
ACD/LogD (pH 5.5): 12.12
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.12
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 78.3±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 671.8±3.0 cm3

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