ChemSpider 2D Image | (2S,3S,4aR,5R,8aS)-5-[(5S)-5-Hydroxyoctyl]-2-methyldecahydro-3-quinolinyl (2E,4E)-2,4-octadienoate | C26H45NO3

(2S,3S,4aR,5R,8aS)-5-[(5S)-5-Hydroxyoctyl]-2-methyldecahydro-3-quinolinyl (2E,4E)-2,4-octadienoate

  • Molecular FormulaC26H45NO3
  • Average mass419.640 Da
  • Monoisotopic mass419.339935 Da
  • ChemSpider ID74179058

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E,4E)-2,4-Octadiénoate de (2S,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-méthyldécahydro-3-quinoléinyle [French] [ACD/IUPAC Name]
(2S,3S,4aR,5R,8aS)-5-[(5S)-5-Hydroxyoctyl]-2-methyldecahydro-3-chinolinyl-(2E,4E)-2,4-octadienoat [German] [ACD/IUPAC Name]
(2S,3S,4aR,5R,8aS)-5-[(5S)-5-Hydroxyoctyl]-2-methyldecahydro-3-quinolinyl (2E,4E)-2,4-octadienoate [ACD/IUPAC Name]
2,4-Octadienoic acid, (2S,3S,4aR,5R,8aS)-decahydro-5-[(5S)-5-hydroxyoctyl]-2-methyl-3-quinolinyl ester, (2E,4E)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 528.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.4±6.0 kJ/mol
Flash Point: 273.4±23.2 °C
Index of Refraction: 1.514
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 27.60
ACD/KOC (pH 5.5): 54.24
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 639.86
ACD/KOC (pH 7.4): 1257.27
Polar Surface Area: 59 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 415.3±5.0 cm3

Click to predict properties on the Chemicalize site


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