ChemSpider 2D Image | 5-{[(8xi,9xi,10xi,17xi)-28-Hydroxyolean-12-en-3-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid | C37H60O5

5-{[(8ξ,9ξ,10ξ,17ξ)-28-Hydroxyolean-12-en-3-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid

  • Molecular FormulaC37H60O5
  • Average mass584.869 Da
  • Monoisotopic mass584.444092 Da
  • ChemSpider ID9928263

  • defined stereocentres - 3 of 8 defined stereocentres

More details:

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

5-{[(8ξ,9ξ,10ξ,17ξ)-28-Hydroxyolean-12-en-3-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(8ξ,9ξ,10ξ,17ξ)-28-Hydroxyolean-12-en-3-yl]oxy}-3,3-dimethyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(8ξ,9ξ,10ξ,17ξ)-28-hydroxyoléan-12-én-3-yl]oxy}-3,3-diméthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3,3-dimethyl-, mono[(8ξ,9ξ,10ξ,17ξ)-28-hydroxyolean-12-en-3-yl] ester [ACD/Index 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: 648.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 190.4±25.0 °C
Index of Refraction: 1.545
Molar Refractivity: 167.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 10.79
ACD/LogD (pH 5.5): 9.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 940320.00
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 56213.52
ACD/KOC (pH 7.4): 14812.47
Polar Surface Area: 84 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 530.5±5.0 cm3

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