ChemSpider 2D Image | Methyl (3S,4aR)-3-{2-[(cyclohexylmethyl)amino]-2-oxoethyl}-6,6-dimethyl-1-octyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate | C30H50N2O4

Methyl (3S,4aR)-3-{2-[(cyclohexylmethyl)amino]-2-oxoethyl}-6,6-dimethyl-1-octyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate

  • Molecular FormulaC30H50N2O4
  • Average mass502.729 Da
  • Monoisotopic mass502.377045 Da
  • ChemSpider ID29403993

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4aR)-3-{2-[(Cyclohexylméthyl)amino]-2-oxoéthyl}-6,6-diméthyl-1-octyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Quinolinecarboxylic acid, 3-[2-[(cyclohexylmethyl)amino]-2-oxoethyl]-1,3,4,5,6,7-hexahydro-6,6-dimethyl-1-octyl-2-oxo-, methyl ester, (3S,4aR)- [ACD/Index Name]
Methyl (3S,4aR)-3-{2-[(cyclohexylmethyl)amino]-2-oxoethyl}-6,6-dimethyl-1-octyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-(3S,4aR)-3-{2-[(cyclohexylmethyl)amino]-2-oxoethyl}-6,6-dimethyl-1-octyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-chinolincarboxylat [German] [ACD/IUPAC 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: 658.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.9±31.5 °C
Index of Refraction: 1.528
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 452527.91
ACD/KOC (pH 5.5): 388940.22
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 452528.41
ACD/KOC (pH 7.4): 388940.66
Polar Surface Area: 76 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 468.4±5.0 cm3

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