ChemSpider 2D Image | 5-(3,3-Dimethyl-1-butyn-1-yl)-3-{(4-hydroxycyclohexyl)[(4-methylcyclohexyl)carbonyl]amino}-2-thiophenecarboxylic acid | C25H35NO4S

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

  • Molecular FormulaC25H35NO4S
  • Average mass445.615 Da
  • Monoisotopic mass445.228668 Da
  • ChemSpider ID114935424

  • defined stereocentres - 2 of 4 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-[(4-hydroxycyclohexyl)[(4-methylcyclohexyl)carbonyl]amino]- [ACD/Index Name]
5-(3,3-Dimethyl-1-butin-1-yl)-3-{(4-hydroxycyclohexyl)[(4-methylcyclohexyl)carbonyl]amino}-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-(3,3-Dimethyl-1-butyn-1-yl)-3-{(4-hydroxycyclohexyl)[(4-methylcyclohexyl)carbonyl]amino}-2-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 5-(3,3-diméthyl-1-butyn-1-yl)-3-{(4-hydroxycyclohexyl)[(4-méthylcyclohexyl)carbonyl]amino}-2-thiophènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.2±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 77.02
ACD/KOC (pH 5.5): 242.88
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 13.40
Polar Surface Area: 106 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 365.3±5.0 cm3

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