ChemSpider 2D Image | (3beta)-Cholesta-5,7-dien-3-yl (9E)-9-octadecenoate | C45H76O2

(3β)-Cholesta-5,7-dien-3-yl (9E)-9-octadecenoate

  • Molecular FormulaC45H76O2
  • Average mass649.084 Da
  • Monoisotopic mass648.584534 Da
  • ChemSpider ID8006685

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3β)-Cholesta-5,7-dien-3-yl (9E)-9-octadecenoate [ACD/IUPAC Name]
(3β)-Cholesta-5,7-dien-3-yl-(9E)-9-octadecenoat [German] [ACD/IUPAC Name]
(9E)-9-Octadécénoate de (3β)-cholesta-5,7-dién-3-yle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (3β)-cholesta-5,7-dien-3-yl ester, (9E)- [ACD/Index 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: 684.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 368.6±19.0 °C
Index of Refraction: 1.517
Molar Refractivity: 203.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 2
ACD/LogP: 18.30
ACD/LogD (pH 5.5): 16.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 672.1±5.0 cm3

Click to predict properties on the Chemicalize site


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