ChemSpider 2D Image | (5Z,8Z,11Z,13S)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridecatrienoic acid | C20H32O4

(5Z,8Z,11Z,13S)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridecatrienoic acid

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID64808269

  • 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,13S)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridecatrienoic acid [ACD/IUPAC Name]
(5Z,8Z,11Z,13S)-13-Hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridecatriensäure [German] [ACD/IUPAC Name]
5,8,11-Tridecatrienoic acid, 13-hydroxy-13-[(2S,3S)-3-pentyloxiranyl]-, (5Z,8Z,11Z,13S)- [ACD/Index Name]
Acide (5Z,8Z,11Z,13S)-13-hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]-5,8,11-tridécatriénoïque [French] [ACD/IUPAC Name]
(13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-eicosatrienoic acid
(13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid
(5Z,8Z,11Z,13S)-13-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid
13-H-14,15-EETA
  • Miscellaneous

    • Chemical Class:

      A 13-hydroxy-14,15-epoxy-(5<stereo>Z</stereo>,8<stereo>Z</stereo>,11<stereo>Z</stereo>)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have <stereo>S</stereo>-conf iguration. ChEBI CHEBI:138135
      A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-conf; iguration. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138135
      A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. ChEBI CHEBI:138135

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
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: 1.519
Molar Refractivity: 97.5±0.3 cm3
#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: 70 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 321.5±3.0 cm3

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