ChemSpider 2D Image | 3-{[(9R,10R,12Z)-9,10-Dihydroxy-12-octadecenoyl]oxy}-2-hydroxypropyl henicosanoate | C42H80O7

3-{[(9R,10R,12Z)-9,10-Dihydroxy-12-octadecenoyl]oxy}-2-hydroxypropyl henicosanoate

  • Molecular FormulaC42H80O7
  • Average mass697.080 Da
  • Monoisotopic mass696.590393 Da
  • ChemSpider ID117215753

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-{[(9R,10R,12Z)-9,10-Dihydroxy-12-octadecenoyl]oxy}-2-hydroxypropyl henicosanoate [ACD/IUPAC Name]
3-{[(9R,10R,12Z)-9,10-Dihydroxy-12-octadecenoyl]oxy}-2-hydroxypropyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, 3-[[(9R,10R,12Z)-9,10-dihydroxy-1-oxo-12-octadecen-1-yl]oxy]-2-hydroxypropyl ester [ACD/Index Name]
Hénicosanoate de 3-{[(9R,10R,12Z)-9,10-dihydroxy-12-octadecenoyl]oxy}-2-hydroxypropyle [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 756.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.7±6.0 kJ/mol
Flash Point: 209.2±23.1 °C
Index of Refraction: 1.484
Molar Refractivity: 204.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 2
ACD/LogP: 13.98
ACD/LogD (pH 5.5): 12.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.90
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 113 Å2
Polarizability: 81.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 716.0±3.0 cm3

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