ChemSpider 2D Image | (2R)-2-Hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyl (13Z)-13-docosenoate | C45H76O5

(2R)-2-Hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyl (13Z)-13-docosenoate

  • Molecular FormulaC45H76O5
  • Average mass697.082 Da
  • Monoisotopic mass696.569275 Da
  • ChemSpider ID74854613

  • 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 (2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyle [French] [ACD/IUPAC Name]
(2R)-2-Hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyl (13Z)-13-docosenoate [ACD/IUPAC Name]
(2R)-2-Hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyl-(13Z)-13-docosenoat [German] [ACD/IUPAC Name]
13-Docosenoic acid, (2R)-2-hydroxy-3-[[(5Z,8Z,11Z,14Z,17Z)-1-oxo-5,8,11,14,17-eicosapentaen-1-yl]oxy]propyl ester, (13Z)- [ACD/Index Name]
(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (13Z)-docos-13-enoate
DG(22:1n9/0:0/20:5n3)

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: 733.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.2±6.0 kJ/mol
Flash Point: 199.6±26.4 °C
Index of Refraction: 1.497
Molar Refractivity: 215.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 2
ACD/LogP: 16.18
ACD/LogD (pH 5.5): 13.54
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.54
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: 36.2±3.0 dyne/cm
Molar Volume: 737.9±3.0 cm3

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