ChemSpider 2D Image | (5Z,8Z,11Z,13R)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridecatrienoate | C20H31O4


  • Molecular FormulaC20H31O4
  • Average mass335.458 Da
  • Monoisotopic mass335.222778 Da
  • ChemSpider ID29368515
  • 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

(5Z,8Z,11Z,13R)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridecatrienoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,13R)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridecatrienoate [ACD/IUPAC Name]
(5Z,8Z,11Z,13R)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridécatriénoate [French] [ACD/IUPAC Name]
5,8,11-Tridecatrienoic acid, 13-hydroxy-13-[(2S,3S)-3-pentyloxiranyl]-, ion(1-), (5Z,8Z,11Z,13R)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      An epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z; )-trienoic acid, obtained by deprotonation of the carboxy group. ChEBI CHEBI:75235

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: 5.28
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 567.51
ACD/KOC (pH 5.5): 1905.85
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 9.06
ACD/KOC (pH 7.4): 30.42
Polar Surface Area: 73 Å2
Surface Tension:
Molar Volume:

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