Found 1 result

Search term: PBXBEUSOWKQBQR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 10-(4-Phenyl-1-piperazinyl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylate | C35H52N2O3

10-(4-Phenyl-1-piperazinyl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylate

  • Molecular FormulaC35H52N2O3
  • Average mass548.799 Da
  • Monoisotopic mass548.397766 Da
  • ChemSpider ID28494315

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

10-(4-Phenyl-1-piperazinyl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylate [ACD/IUPAC Name]
10-(4-Phenyl-1-piperazinyl)decyl-2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylat [German] [ACD/IUPAC Name]
2-[(5R,8S,8aS)-3,8-Diméthyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulényl]acrylate de 10-(4-phényl-1-pipérazinyl)décyle [French] [ACD/IUPAC Name]
5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-α-methylene-2-oxo-, 10-(4-phenyl-1-piperazinyl)decyl ester, (5R,8S,8aS)- [ACD/Index 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: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.0±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 163.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 8.61
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 3083.86
ACD/KOC (pH 5.5): 2747.20
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 141616.08
ACD/KOC (pH 7.4): 126155.97
Polar Surface Area: 50 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 507.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement