ChemSpider 2D Image | 4-{[2-(2-Carboxyethyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-1-yl]methyl}benzoic acid | C35H53NO5

4-{[2-(2-Carboxyethyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-1-yl]methyl}benzoic acid

  • Molecular FormulaC35H53NO5
  • Average mass567.799 Da
  • Monoisotopic mass567.392395 Da
  • ChemSpider ID8849884

More details:

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

1H-Pyrrole-2-propanoic acid, 1-[(4-carboxyphenyl)methyl]-3,5-dimethyl-4-(1-oxooctadecyl)- [ACD/Index Name]
4-{[2-(2-carboxyethyl)-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-1-yl]methyl}benzoic acid
4-{[2-(2-Carboxyethyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-1-yl]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[2-(2-Carboxyethyl)-3,5-dimethyl-4-stearoyl-1H-pyrrol-1-yl]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[2-(2-carboxyéthyl)-3,5-diméthyl-4-stearoyl-1H-pyrrol-1-yl]méthyl}benzoïque [French] [ACD/IUPAC Name]
4-[2-(2-Carboxy-ethyl)-3,5-dimethyl-4-octadecanoyl-pyrrol-1-ylmethyl]-benzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL325797/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 716.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 387.2±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 166.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 10.89
ACD/LogD (pH 5.5): 8.35
ACD/BCF (pH 5.5): 354922.25
ACD/KOC (pH 5.5): 69794.94
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 1617.03
ACD/KOC (pH 7.4): 317.99
Polar Surface Area: 97 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 532.7±7.0 cm3

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