ChemSpider 2D Image | Estra-1,3,5(10)-triene-3,17-diol, 17-(hydrogen butanedioate) | C22H28O5

Estra-1,3,5(10)-triene-3,17-diol, 17-(hydrogen butanedioate)

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID34997402

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

4-{[3-Hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[3-Hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
93939-81-2 [RN]
Acide 4-{[3-hydroxyestra-1,3,5(10)-trién-17-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[3-hydroxyestra-1,3,5(10)-trien-17-yl] ester [ACD/Index Name]
Estra-1,3,5(10)-triene-3,17-diol, 17-(hydrogen butanedioate)
Estra-1,3,5(10)-triene-3,17-diol 17-(hydrogen succinate)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 198.7±23.6 °C
Index of Refraction: 1.598
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 47.66
ACD/KOC (pH 5.5): 263.97
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.20
Polar Surface Area: 84 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 292.0±5.0 cm3

Click to predict properties on the Chemicalize site


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