ChemSpider 2D Image | (1S)-1,3-Dimethyl-2-[(1E,3E)-3-methyl-1,3-octadien-1-yl]-4-oxo-2-cyclohexene-1-carboxylic acid | C18H26O3

(1S)-1,3-Dimethyl-2-[(1E,3E)-3-methyl-1,3-octadien-1-yl]-4-oxo-2-cyclohexene-1-carboxylic acid

  • Molecular FormulaC18H26O3
  • Average mass290.397 Da
  • Monoisotopic mass290.188202 Da
  • ChemSpider ID95601645

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1,3-Dimethyl-2-[(1E,3E)-3-methyl-1,3-octadien-1-yl]-4-oxo-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1S)-1,3-Dimethyl-2-[(1E,3E)-3-methyl-1,3-octadien-1-yl]-4-oxo-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1,3-dimethyl-2-[(1E,3E)-3-methyl-1,3-octadien-1-yl]-4-oxo-, (1S)- [ACD/Index Name]
Acide (1S)-1,3-diméthyl-2-[(1E,3E)-3-méthyl-1,3-octadién-1-yl]-4-oxo-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC 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: 453.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.1±6.0 kJ/mol
Flash Point: 241.9±24.9 °C
Index of Refraction: 1.549
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 16.52
ACD/KOC (pH 5.5): 78.42
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 54 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 271.2±3.0 cm3

Click to predict properties on the Chemicalize site


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