ChemSpider 2D Image | Methyl (20S,22E)-3-oxochola-1,4,22-trien-24-oate | C25H34O3

Methyl (20S,22E)-3-oxochola-1,4,22-trien-24-oate

  • Molecular FormulaC25H34O3
  • Average mass382.536 Da
  • Monoisotopic mass382.250793 Da
  • ChemSpider ID24731157

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(20S,22E)-3-Oxochola-1,4,22-trién-24-oate de méthyle [French] [ACD/IUPAC Name]
Chola-1,4,22-trien-24-oic acid, 3-oxo-, methyl ester, (20S,22E)- [ACD/Index Name]
Methyl (20S,22E)-3-oxochola-1,4,22-trien-24-oate [ACD/IUPAC Name]
Methyl-(20S,22E)-3-oxochola-1,4,22-trien-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 213.0±20.2 °C
Index of Refraction: 1.553
Molar Refractivity: 111.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7635.17
ACD/KOC (pH 5.5): 20936.90
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7635.17
ACD/KOC (pH 7.4): 20936.90
Polar Surface Area: 43 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 347.0±5.0 cm3

Click to predict properties on the Chemicalize site


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