ChemSpider 2D Image | {(1S,2S)-3-Oxo-2-[(2Z)-(5,5,5-~2~H_3_)-2-penten-1-yl]cyclopentyl}acetic acid | C12H15D3O3

{(1S,2S)-3-Oxo-2-[(2Z)-(5,5,5-2H3)-2-penten-1-yl]cyclopentyl}acetic acid

  • Molecular FormulaC12H15D3O3
  • Average mass213.288 Da
  • Monoisotopic mass213.144424 Da
  • ChemSpider ID48061177
  • 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

{(1S,2S)-3-Oxo-2-[(2Z)-(5,5,5-2H3)-2-penten-1-yl]cyclopentyl}acetic acid [ACD/IUPAC Name]
{(1S,2S)-3-Oxo-2-[(2Z)-(5,5,5-2H3)-2-penten-1-yl]cyclopentyl}essigsäure [German] [ACD/IUPAC Name]
Acide {(1S,2S)-3-oxo-2-[(2Z)-(5,5,5-2H3)-2-pentén-1-yl]cyclopentyl}acétique [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-penten-1-yl-5,5,5-d3]-, (1S,2S)- [ACD/Index Name]
{(1S,2S)-3-Oxo-2-[(2Z)-(5,5,5-2H3)pent-2-en-1-yl]cyclopentyl}acetic acid
2-[(1S,2S)-3-oxo-2-[(Z)-5,5,5-trideuteriopent-2-enyl]cyclopentyl]acetic acid
903510-51-0 [RN]
903510-52-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.3±6.0 kJ/mol
Flash Point: 184.6±16.9 °C
Index of Refraction: 1.491
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 20.09
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 198.1±3.0 cm3

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