ChemSpider 2D Image | (5Z)-7-{(2S,3R)-3-[(1S,2Z,5Z)-1-Hydroxy-2,5-undecadien-1-yl]-2-oxiranyl}-5-heptenoate | C20H31O4


  • Molecular FormulaC20H31O4
  • Average mass335.458 Da
  • Monoisotopic mass335.222778 Da
  • ChemSpider ID30785626
  • 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)-7-{(2S,3R)-3-[(1S,2Z,5Z)-1-Hydroxy-2,5-undecadien-1-yl]-2-oxiranyl}-5-heptenoat [German] [ACD/IUPAC Name]
(5Z)-7-{(2S,3R)-3-[(1S,2Z,5Z)-1-Hydroxy-2,5-undecadien-1-yl]-2-oxiranyl}-5-heptenoate [ACD/IUPAC Name]
(5Z)-7-{(2S,3R)-3-[(1S,2Z,5Z)-1-Hydroxy-2,5-undécadién-1-yl]-2-oxiranyl}-5-hepténoate [French] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(2S,3R)-3-[(1S,2Z,5Z)-1-hydroxy-2,5-undecadien-1-yl]oxiranyl]-, ion(1-), (5Z)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      An unsaturated fatty acid anion that is the conjugate base of (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14<stereo>Z<; /stereo>)-trienoic acid, obtained by deprotonation of the carboxy group. ChEBI CHEBI:75327

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

Boiling Point: 503.0±40.0 °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±20.8 °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: 5.77
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 619.40
ACD/KOC (pH 5.5): 2031.23
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 9.89
ACD/KOC (pH 7.4): 32.43
Polar Surface Area: 73 Å2
Surface Tension:
Molar Volume:

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