ChemSpider 2D Image | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2S)-2-(4-bromobenzyl)-3-oxo-3-phenylpropanoate | C26H31BrO3

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2S)-2-(4-bromobenzyl)-3-oxo-3-phenylpropanoate

  • Molecular FormulaC26H31BrO3
  • Average mass471.427 Da
  • Monoisotopic mass470.145660 Da
  • ChemSpider ID30658802

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2S)-2-(4-bromobenzyl)-3-oxo-3-phenylpropanoate [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl-(2S)-2-(4-brombenzyl)-3-oxo-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2S)-2-(4-Bromobenzyl)-3-oxo-3-phénylpropanoate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[(4-bromophenyl)methyl]-β-oxo-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (αS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±27.3 °C
Index of Refraction: 1.574
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 281062.84
ACD/KOC (pH 5.5): 276582.03
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 280436.78
ACD/KOC (pH 7.4): 275965.94
Polar Surface Area: 43 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 375.2±5.0 cm3

Click to predict properties on the Chemicalize site


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