ChemSpider 2D Image | 3-[2-({[(1R,2S,5S)-2-Isopropyl-5-methylcyclohexyl]oxy}methyl)-3-thienyl]-2-propyn-1-ol | C18H26O2S

3-[2-({[(1R,2S,5S)-2-Isopropyl-5-methylcyclohexyl]oxy}methyl)-3-thienyl]-2-propyn-1-ol

  • Molecular FormulaC18H26O2S
  • Average mass306.463 Da
  • Monoisotopic mass306.165344 Da
  • ChemSpider ID62650290

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Propyn-1-ol, 3-[2-[[[(1R,2S,5S)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]methyl]-3-thienyl]- [ACD/Index Name]
3-[2-({[(1R,2S,5S)-2-Isopropyl-5-methylcyclohexyl]oxy}methyl)-3-thienyl]-2-propin-1-ol [German] [ACD/IUPAC Name]
3-[2-({[(1R,2S,5S)-2-Isopropyl-5-methylcyclohexyl]oxy}methyl)-3-thienyl]-2-propyn-1-ol [ACD/IUPAC Name]
3-[2-({[(1R,2S,5S)-2-Isopropyl-5-méthylcyclohexyl]oxy}méthyl)-3-thiényl]-2-propyn-1-ol [French] [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: 425.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 210.8±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2948.98
ACD/KOC (pH 5.5): 10597.08
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2948.97
ACD/KOC (pH 7.4): 10597.04
Polar Surface Area: 58 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 279.6±5.0 cm3

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