ChemSpider 2D Image | (2E)-3-{(3S,5S)-3,5-Diethyl-5-[(4R,5E)-4-ethyl-2-methyl-5-octen-1-yl]-1,2-dioxolan-3-yl}acrylic acid | C21H36O4

(2E)-3-{(3S,5S)-3,5-Diethyl-5-[(4R,5E)-4-ethyl-2-methyl-5-octen-1-yl]-1,2-dioxolan-3-yl}acrylic acid

  • Molecular FormulaC21H36O4
  • Average mass352.508 Da
  • Monoisotopic mass352.261353 Da
  • ChemSpider ID35516965

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2E)-3-{(3S,5S)-3,5-Diethyl-5-[(4R,5E)-4-ethyl-2-methyl-5-octen-1-yl]-1,2-dioxolan-3-yl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{(3S,5S)-3,5-Diethyl-5-[(4R,5E)-4-ethyl-2-methyl-5-octen-1-yl]-1,2-dioxolan-3-yl}acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(3S,5S)-3,5-diethyl-5-[(4R,5E)-4-ethyl-2-methyl-5-octen-1-yl]-1,2-dioxolan-3-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{(3S,5S)-3,5-diéthyl-5-[(4R,5E)-4-éthyl-2-méthyl-5-octén-1-yl]-1,2-dioxolan-3-yl}acrylique [French] [ACD/IUPAC 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: 434.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 137.6±19.2 °C
Index of Refraction: 1.499
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 2569.93
ACD/KOC (pH 5.5): 4577.12
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 41.00
ACD/KOC (pH 7.4): 73.03
Polar Surface Area: 56 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 353.8±3.0 cm3

Click to predict properties on the Chemicalize site


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