ChemSpider 2D Image | 4-{(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-Hydroxy-2,5,8-tetradecatrien-1-yl]-2-oxiranyl}butanoate | C20H31O4


  • Molecular FormulaC20H31O4
  • Average mass335.458 Da
  • Monoisotopic mass335.222778 Da
  • ChemSpider ID30785627
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Oxiranebutanoic acid, 3-[(1S,2Z,5Z,8Z)-1-hydroxy-2,5,8-tetradecatrien-1-yl]-, ion(1-), (2S,3R)- [ACD/Index Name]
4-{(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-Hydroxy-2,5,8-tetradecatrien-1-yl]-2-oxiranyl}butanoat [German] [ACD/IUPAC Name]
4-{(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-Hydroxy-2,5,8-tetradecatrien-1-yl]-2-oxiranyl}butanoate [ACD/IUPAC Name]
4-{(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-Hydroxy-2,5,8-tétradécatrién-1-yl]-2-oxiranyl}butanoate [French] [ACD/IUPAC Name]
  • Miscellaneous
    • Chemical Class:

      A polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:77919

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

Boiling Point: 503.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.9±6.0 kJ/mol
Flash Point: 170.7±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 710.27
ACD/KOC (pH 5.5): 2253.22
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 11.36
ACD/KOC (pH 7.4): 36.04
Polar Surface Area: 73 Å2
Surface Tension:
Molar Volume:

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