ChemSpider 2D Image | (1R,2R,3R,5S)-N-[(2R,3Z)-1-(Cyclohexylamino)-1-oxo-3-penten-2-yl]-N-hexyl-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide | C28H48N2O2

(1R,2R,3R,5S)-N-[(2R,3Z)-1-(Cyclohexylamino)-1-oxo-3-penten-2-yl]-N-hexyl-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide

  • Molecular FormulaC28H48N2O2
  • Average mass444.693 Da
  • Monoisotopic mass444.371582 Da
  • ChemSpider ID62424300
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,2R,3R,5S)-N-[(2R,3Z)-1-(Cyclohexylamino)-1-oxo-3-penten-2-yl]-N-hexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-carboxamid [German] [ACD/IUPAC Name]
(1R,2R,3R,5S)-N-[(2R,3Z)-1-(Cyclohexylamino)-1-oxo-3-penten-2-yl]-N-hexyl-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide [ACD/IUPAC Name]
(1R,2R,3R,5S)-N-[(2R,3Z)-1-(Cyclohexylamino)-1-oxo-3-pentén-2-yl]-N-hexyl-2,6,6-triméthylbicyclo[3.1.1]heptane-3-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]heptane-3-carboxamide, N-[(1R,2Z)-1-[(cyclohexylamino)carbonyl]-2-buten-1-yl]-N-hexyl-2,6,6-trimethyl-, (1R,2R,3R,5S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 593.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±27.3 °C
Index of Refraction: 1.523
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 194307.41
ACD/KOC (pH 5.5): 212361.81
ACD/LogD (pH 7.4): 7.26
ACD/BCF (pH 7.4): 194307.41
ACD/KOC (pH 7.4): 212361.81
Polar Surface Area: 49 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 435.6±5.0 cm3

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