ChemSpider 2D Image | 3-Hydroxy-5-[(9E)-9-octadecen-1-yloxy]-3-{[(9E)-9-octadecen-1-yloxy]carbonyl}-5-oxopentanoic acid | C42H76O7

3-Hydroxy-5-[(9E)-9-octadecen-1-yloxy]-3-{[(9E)-9-octadecen-1-yloxy]carbonyl}-5-oxopentanoic acid

  • Molecular FormulaC42H76O7
  • Average mass693.049 Da
  • Monoisotopic mass692.559082 Da
  • ChemSpider ID57510306

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-di-(9E)-9-octadecen-1-yl ester [ACD/Index Name]
3-Hydroxy-5-[(9E)-9-octadecen-1-yloxy]-3-{[(9E)-9-octadecen-1-yloxy]carbonyl}-5-oxopentanoic acid [ACD/IUPAC Name]
3-Hydroxy-5-[(9E)-9-octadecen-1-yloxy]-3-{[(9E)-9-octadecen-1-yloxy]carbonyl}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-5-[(9E)-9-octadécén-1-yloxy]-3-{[(9E)-9-octadécén-1-yloxy]carbonyl}-5-oxopentanoïque [French] [ACD/IUPAC Name]
3-HYDROXY-5-(OCTADEC-9-EN-1-YLOXY)-3-[(OCTADEC-9-EN-1-YLOXY)CARBONYL]-5-OXOPENTANOIC ACID

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

Density: 1.0±0.1 g/cm3
Boiling Point: 749.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.6±6.0 kJ/mol
Flash Point: 208.0±26.4 °C
Index of Refraction: 1.486
Molar Refractivity: 203.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 2
ACD/LogP: 16.44
ACD/LogD (pH 5.5): 12.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 895124.25
Polar Surface Area: 110 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 708.2±3.0 cm3

Click to predict properties on the Chemicalize site


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