ChemSpider 2D Image | 2-Methyl-2-propanyl 3-[(2R,4Z)-2-(dimethylamino)-1-{[(1R,2S,5R)-5-methyl-2-(2-phenyl-2-propanyl)cyclohexyl]oxy}-1-oxo-4-hexen-2-yl]-4-methylbenzoate | C36H51NO4

2-Methyl-2-propanyl 3-[(2R,4Z)-2-(dimethylamino)-1-{[(1R,2S,5R)-5-methyl-2-(2-phenyl-2-propanyl)cyclohexyl]oxy}-1-oxo-4-hexen-2-yl]-4-methylbenzoate

  • Molecular FormulaC36H51NO4
  • Average mass561.794 Da
  • Monoisotopic mass561.381836 Da
  • ChemSpider ID30653441

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Methyl-2-propanyl 3-[(2R,4Z)-2-(dimethylamino)-1-{[(1R,2S,5R)-5-methyl-2-(2-phenyl-2-propanyl)cyclohexyl]oxy}-1-oxo-4-hexen-2-yl]-4-methylbenzoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-[(2R,4Z)-2-(dimethylamino)-1-{[(1R,2S,5R)-5-methyl-2-(2-phenyl-2-propanyl)cyclohexyl]oxy}-1-oxo-4-hexen-2-yl]-4-methylbenzoat [German] [ACD/IUPAC Name]
3-[(2R,4Z)-2-(Diméthylamino)-1-{[(1R,2S,5R)-5-méthyl-2-(2-phényl-2-propanyl)cyclohexyl]oxy}-1-oxo-4-hexén-2-yl]-4-méthylbenzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(2Z)-2-buten-1-yl]-α-(dimethylamino)-5-[(1,1-dimethylethoxy)carbonyl]-2-methyl-, (1R,2S,5R)-5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl ester, (αR)- [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: 609.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.3±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 11.06
ACD/LogD (pH 5.5): 9.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 874202.88
ACD/LogD (pH 7.4): 9.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4448312.50
Polar Surface Area: 56 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 528.0±5.0 cm3

Click to predict properties on the Chemicalize site


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