ChemSpider 2D Image | (1S)-2-Methyl-4-oxo-3-[(2Z)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-[2-(~2~H_3_)methyl(3,3,3-~2~H_3_)-1-propen-1-yl]cyclopropanecarboxylate | C21H22D6O3

(1S)-2-Methyl-4-oxo-3-[(2Z)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-[2-(2H3)methyl(3,3,3-2H3)-1-propen-1-yl]cyclopropanecarboxylate

  • Molecular FormulaC21H22D6O3
  • Average mass334.482 Da
  • Monoisotopic mass334.241516 Da
  • ChemSpider ID58785398

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,3R)-2,2-Diméthyl-3-[2-(2H3)méthyl(3,3,3-2H3)-1-propén-1-yl]cyclopropanecarboxylate de (1S)-2-méthyl-4-oxo-3-[(2Z)-2,4-pentadién-1-yl]-2-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-[(2Z)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-[2-(2H3)methyl(3,3,3-2H3)-1-propen-1-yl]cyclopropanecarboxylate [ACD/IUPAC Name]
(1S)-2-Methyl-4-oxo-3-[(2Z)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl-(1R,3R)-2,2-dimethyl-3-[2-(2H3)methyl(3,3,3-2H3)-1-propen-1-yl]cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-[2-(methyl-d3)-1-propen-1-yl-3,3,3-d3]-, (1S)-2-methyl-4-oxo-3-[(2Z)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl ester, (1R,3R)- [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: 424.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 182.2±28.8 °C
Index of Refraction: 1.525
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8006.50
ACD/KOC (pH 5.5): 21660.81
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8006.50
ACD/KOC (pH 7.4): 21660.81
Polar Surface Area: 43 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 313.2±5.0 cm3

Click to predict properties on the Chemicalize site


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