ChemSpider 2D Image | 5-(3,3-Dimethyl-1-butyn-1-yl)-3-{isopropyl[(trans-4-methylcyclohexyl)carbonyl]amino}-2-thiophenecarboxylic acid | C22H31NO3S

5-(3,3-Dimethyl-1-butyn-1-yl)-3-{isopropyl[(trans-4-methylcyclohexyl)carbonyl]amino}-2-thiophenecarboxylic acid

  • Molecular FormulaC22H31NO3S
  • Average mass389.551 Da
  • Monoisotopic mass389.202454 Da
  • ChemSpider ID28520288

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino]- [ACD/Index Name]
5-(3,3-Dimethyl-1-butin-1-yl)-3-{isopropyl[(trans-4-methylcyclohexyl)carbonyl]amino}-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-(3,3-Dimethyl-1-butyn-1-yl)-3-{isopropyl[(trans-4-methylcyclohexyl)carbonyl]amino}-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}thiophene-2-Carboxylic Acid
Acide 5-(3,3-diméthyl-1-butyn-1-yl)-3-{isopropyl[(trans-4-méthylcyclohexyl)carbonyl]amino}-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
0S2

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.8±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 260.43
ACD/KOC (pH 5.5): 588.14
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 13.90
ACD/KOC (pH 7.4): 31.39
Polar Surface Area: 86 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 337.8±5.0 cm3

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