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Search term: YCIODEVLNPGETE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-[1-(4-Cyanobenzyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-2-yl]propanoic acid | C35H52N2O3

3-[1-(4-Cyanobenzyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-2-yl]propanoic acid

  • Molecular FormulaC35H52N2O3
  • Average mass548.799 Da
  • Monoisotopic mass548.397766 Da
  • ChemSpider ID8706069

More details:

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

1H-Pyrrole-2-propanoic acid, 1-[(4-cyanophenyl)methyl]-3,5-dimethyl-4-(1-oxooctadecyl)- [ACD/Index Name]
3-[1-(4-Cyanbenzyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-2-yl]propansäure [German] [ACD/IUPAC Name]
3-[1-(4-cyanobenzyl)-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl]propanoic acid
3-[1-(4-Cyanobenzyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-2-yl]propanoic acid [ACD/IUPAC Name]
Acide 3-[1-(4-cyanobenzyl)-3,5-diméthyl-4-stearoyl-1H-pyrrol-2-yl]propanoïque [French] [ACD/IUPAC Name]
3-[1-(4-Cyano-benzyl)-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl]-propionic 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: 696.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.7±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 166.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 10.65
ACD/LogD (pH 5.5): 9.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1270370.75
ACD/LogD (pH 7.4): 7.65
ACD/BCF (pH 7.4): 85424.78
ACD/KOC (pH 7.4): 20015.23
Polar Surface Area: 83 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 535.0±7.0 cm3

Click to predict properties on the Chemicalize site


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