ChemSpider 2D Image | {(3R,4R,6S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}acetic acid | C20H36O4

{(3R,4R,6S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}acetic acid

  • Molecular FormulaC20H36O4
  • Average mass340.497 Da
  • Monoisotopic mass340.261353 Da
  • ChemSpider ID40256859

  • 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

{(3R,4R,6S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}acetic acid [ACD/IUPAC Name]
{(3R,4R,6S)-4,6-Diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}essigsäure [German] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 4,6-diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-, (3R,4R,6S)- [ACD/Index Name]
Acide {(3R,4R,6S)-4,6-diéthyl-6-[(5E)-4-éthyl-5-octén-1-yl]-1,2-dioxan-3-yl}acétique [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: 428.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±6.0 kJ/mol
Flash Point: 137.0±13.6 °C
Index of Refraction: 1.457
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 1224.58
ACD/KOC (pH 5.5): 2652.03
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 19.63
ACD/KOC (pH 7.4): 42.51
Polar Surface Area: 56 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 357.9±3.0 cm3

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