ChemSpider 2D Image | 3-[(1S,2R,5R)-2-{[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5-isopropyl-2-methylcyclopentyl]propanenitrile | C18H31NO2

3-[(1S,2R,5R)-2-{[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5-isopropyl-2-methylcyclopentyl]propanenitrile

  • Molecular FormulaC18H31NO2
  • Average mass293.444 Da
  • Monoisotopic mass293.235474 Da
  • ChemSpider ID30658731

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[(1S,2R,5R)-2-{[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5-isopropyl-2-methylcyclopentyl]propanenitrile [ACD/IUPAC Name]
3-[(1S,2R,5R)-2-{[(4S)-2,2-Diméthyl-1,3-dioxolan-4-yl]méthyl}-5-isopropyl-2-méthylcyclopentyl]propanenitrile [French] [ACD/IUPAC Name]
3-[(1S,2R,5R)-2-{[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5-isopropyl-2-methylcyclopentyl]propannitril [German] [ACD/IUPAC Name]
Cyclopentanepropanenitrile, 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-(1-methylethyl)-, (1S,2R,5R)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 387.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 117.6±14.2 °C
Index of Refraction: 1.458
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1481.00
ACD/KOC (pH 5.5): 6472.65
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1481.00
ACD/KOC (pH 7.4): 6472.65
Polar Surface Area: 42 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 309.5±3.0 cm3

Click to predict properties on the Chemicalize site


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