ChemSpider 2D Image | (5Z,8Z,12E)-11-Hydroxy-13-[(2R,3S)-3-pentyl-2-oxiranyl]-5,8,12-tridecatrienoic acid | C20H32O4

(5Z,8Z,12E)-11-Hydroxy-13-[(2R,3S)-3-pentyl-2-oxiranyl]-5,8,12-tridecatrienoic acid

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID64808271

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5Z,8Z,12E)-11-Hydroxy-13-[(2R,3S)-3-pentyl-2-oxiranyl]-5,8,12-tridecatrienoic acid [ACD/IUPAC Name]
(5Z,8Z,12E)-11-Hydroxy-13-[(2R,3S)-3-pentyl-2-oxiranyl]-5,8,12-tridecatriensäure [German] [ACD/IUPAC Name]
5,8,12-Tridecatrienoic acid, 11-hydroxy-13-[(2R,3S)-3-pentyloxiranyl]-, (5Z,8Z,12E)- [ACD/Index Name]
Acide (5Z,8Z,12E)-11-hydroxy-13-[(2R,3S)-3-pentyl-2-oxiranyl]-5,8,12-tridécatriénoïque [French] [ACD/IUPAC Name]
(5Z,8Z,12E)-11-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid
11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-eicosatrienoic acid
11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid
11-H-14,15-EETA
  • Miscellaneous

    • Chemical Class:

      An epoxy(hydroxy)icosatrienoic acid that is (5<stereo>Z</stereo>,8<stereo>Z</stereo>,12<stereo>E</stereo>)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituen t located at position 11. ChEBI CHEBI:138149
      An epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituen; t located at position 11. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138149
      An epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. ChEBI CHEBI:138149

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 170.1±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 68.85
ACD/KOC (pH 5.5): 421.11
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 6.72
Polar Surface Area: 70 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 312.1±3.0 cm3

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