ChemSpider 2D Image | (17beta)-2-[(1Z)-1-Buten-1-yl]estra-1,3,5(10)-triene-3,17-diol | C22H30O2

(17β)-2-[(1Z)-1-Buten-1-yl]estra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC22H30O2
  • Average mass326.472 Da
  • Monoisotopic mass326.224579 Da
  • ChemSpider ID26326672
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-2-[(1Z)-1-Buten-1-yl]estra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(17β)-2-[(1Z)-1-Buten-1-yl]estra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(17β)-2-[(1Z)-1-Butén-1-yl]estra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 2-[(1Z)-1-buten-1-yl]-, (17β)- [ACD/Index Name]
(9α,13β,17β)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
DRQ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 494.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 223.2±23.3 °C
Index of Refraction: 1.606
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2476.48
ACD/KOC (pH 5.5): 9351.90
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2472.27
ACD/KOC (pH 7.4): 9336.00
Polar Surface Area: 40 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 290.1±3.0 cm3

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