ChemSpider 2D Image | {5-[(2,2-Dimethylpropanoyl)oxy]-4-oxo-4H-pyran-2-yl}methyl (13E)-13-docosenoate | C33H54O6

{5-[(2,2-Dimethylpropanoyl)oxy]-4-oxo-4H-pyran-2-yl}methyl (13E)-13-docosenoate

  • Molecular FormulaC33H54O6
  • Average mass546.778 Da
  • Monoisotopic mass546.392029 Da
  • ChemSpider ID23110062

  • Double-bond stereo - Double-bond stereo

More details:

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

(13E)-13-Docosénoate de {5-[(2,2-diméthylpropanoyl)oxy]-4-oxo-4H-pyran-2-yl}méthyle [French] [ACD/IUPAC Name]
{5-[(2,2-Dimethylpropanoyl)oxy]-4-oxo-4H-pyran-2-yl}methyl (13E)-13-docosenoate [ACD/IUPAC Name]
{5-[(2,2-Dimethylpropanoyl)oxy]-4-oxo-4H-pyran-2-yl}methyl-(13E)-13-docosenoat [German] [ACD/IUPAC Name]
13-Docosenoic acid, [5-(2,2-dimethyl-1-oxopropoxy)-4-oxo-4H-pyran-2-yl]methyl ester, (13E)- [ACD/Index Name]
{5-[(2,2-dimethylpropanoyl)oxy]-4-oxo-4H-pyran-2-yl}methyl (13E)-docos-13-enoate
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 627.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 256.7±31.5 °C
Index of Refraction: 1.499
Molar Refractivity: 157.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 11.76
ACD/LogD (pH 5.5): 9.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5932011.00
ACD/LogD (pH 7.4): 9.92
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5932011.00
Polar Surface Area: 79 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 537.3±5.0 cm3

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