ChemSpider 2D Image | Methyl {(1R,2R)-3-oxo-2-[(2Z)-(5,5,5-~2~H_3_)-2-penten-1-yl]cyclopentyl}acetate | C13H17D3O3

Methyl {(1R,2R)-3-oxo-2-[(2Z)-(5,5,5-2H3)-2-penten-1-yl]cyclopentyl}acetate

  • Molecular FormulaC13H17D3O3
  • Average mass227.315 Da
  • Monoisotopic mass227.160080 Da
  • ChemSpider ID9732433
  • 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

{(1R,2R)-3-Oxo-2-[(2Z)-(5,5,5-2H3)-2-pentén-1-yl]cyclopentyl}acétate de méthyle [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-penten-1-yl-5,5,5-d3]-, methyl ester, (1R,2R)- [ACD/Index Name]
Methyl {(1R,2R)-3-oxo-2-[(2Z)-(5,5,5-2H3)-2-penten-1-yl]cyclopentyl}acetate [ACD/IUPAC Name]
Methyl-{(1R,2R)-3-oxo-2-[(2Z)-(5,5,5-2H3)-2-penten-1-yl]cyclopentyl}acetat [German] [ACD/IUPAC Name]
903510-51-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 302.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 128.6±20.4 °C
Index of Refraction: 1.469
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 44.01
ACD/KOC (pH 5.5): 522.50
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 44.01
ACD/KOC (pH 7.4): 522.50
Polar Surface Area: 43 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 223.5±3.0 cm3

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