ChemSpider 2D Image | (5E)-5-[(3aR,4S,5S,6aR)-5-Hydroxy-4-[(1E,3R)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid | C21H34O4

(5E)-5-[(3aR,4S,5S,6aR)-5-Hydroxy-4-[(1E,3R)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID78221309

  • 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

(5E)-5-[(3aR,4S,5S,6aR)-5-Hydroxy-4-[(1E,3R)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenyliden]pentansäure [German] [ACD/IUPAC Name]
(5E)-5-[(3aR,4S,5S,6aR)-5-Hydroxy-4-[(1E,3R)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid [ACD/IUPAC Name]
Acide (5E)-5-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(1E,3R)-3-hydroxy-1-octén-1-yl]hexahydro-2(1H)-pentalénylidène]pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(3aR,4S,5S,6aR)-hexahydro-5-hydroxy-4-[(1E,3R)-3-hydroxy-1-octen-1-yl]-2(1H)-pentalenylidene]-, (5E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 279.2±26.6 °C
Index of Refraction: 1.611
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 130.41
ACD/KOC (pH 5.5): 670.41
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 10.73
Polar Surface Area: 78 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 297.6±3.0 cm3

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