ChemSpider 2D Image | (5E,8beta,11beta,12alpha)-9,15-Dioxo-11,16-cycloprost-5-en-1-oic acid | C20H30O4

(5E,8β,11β,12α)-9,15-Dioxo-11,16-cycloprost-5-en-1-oic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID27472363
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(5E,8β,11β,12α)-9,15-Dioxo-11,16-cycloprost-5-en-1-oic acid [ACD/IUPAC Name]
(5E,8β,11β,12α)-9,15-Dioxo-11,16-cycloprost-5-en-1-säure [German] [ACD/IUPAC Name]
11,16-Cycloprost-5-en-1-oic acid, 9,15-dioxo-, (5E,8β,11β,12α)- [ACD/Index Name]
Acide (5E,8β,11β,12α)-9,15-dioxo-11,16-cycloprost-5-én-1-oïque [French] [ACD/IUPAC Name]
(5E)-7-[(1S,3AS,7AR)-4-BUTYL-2,5-DIOXO-HEXAHYDRO-1H-INDEN-1-YL]HEPT-5-ENOIC ACID
109826-53-1 [RN]
11-DEOXY-13,14-DIHYDRO-15-KETO-11β,16CHI-CYCLOPROSTAGLANDIN E2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.5±6.0 kJ/mol
Flash Point: 276.5±22.4 °C
Index of Refraction: 1.504
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 16.06
ACD/KOC (pH 5.5): 148.60
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 71 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 312.6±3.0 cm3

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