ChemSpider 2D Image | (2Z,4E)-5-[(1R,6R)-1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo(5,5-~2~H_2_)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid | C15H18D2O5

(2Z,4E)-5-[(1R,6R)-1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo(5,5-2H2)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid

  • Molecular FormulaC15H18D2O5
  • Average mass282.329 Da
  • Monoisotopic mass282.143616 Da
  • ChemSpider ID115275945

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2Z,4E)-5-[(1R,6R)-1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo(5,5-2H2)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2Z,4E)-5-[(1R,6R)-1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo(5,5-2H2)-2-cyclohexen-1-yl]-3-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl-5,5-d2]-3-methyl-, (2Z,4E)- [ACD/Index Name]
Acide (2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxyméthyl)-2,6-diméthyl-4-oxo(5,5-2H2)-2-cyclohexén-1-yl]-3-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC 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: 507.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.5±6.0 kJ/mol
Flash Point: 274.8±26.6 °C
Index of Refraction: 1.603
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.57
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 220.1±3.0 cm3

Click to predict properties on the Chemicalize site


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