ChemSpider 2D Image | Urushiol IV | C21H30O2

Urushiol IV

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID32698329

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Benzenediol, 3-[(8Z,11E,13Z)-8,11,13-pentadecatrien-1-yl]- [ACD/Index Name]
3-[(8Z,11E,13Z)-8,11,13-Pentadecatrien-1-yl]-1,2-benzenediol [ACD/IUPAC Name]
3-[(8Z,11E,13Z)-8,11,13-Pentadécatrién-1-yl]-1,2-benzènediol [French] [ACD/IUPAC Name]
3-[(8Z,11E,13Z)-8,11,13-Pentadecatrien-1-yl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
83532-40-5 [RN]
Urushiol IV
3-((8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl)benzene-1,2-diol
3-((8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl)catechol
3-[(8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl] )catechol
3-[(8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl]benzene-1,2-diol
More...

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

7JU9NL0M8V [DBID]
UNII:7JU9NL0M8V [DBID]
UNII-7JU9NL0M8V [DBID]
  • Miscellaneous

    • Compound Source:

      Anacardium occidentale PlantCyc CPD-12620
      Camptotheca acuminata PlantCyc CPD-12620
      Corchorus capsularis PlantCyc CPD-12620
      Eucalyptus grandis PlantCyc CPD-12620
      Fragaria vesca subsp. vesca PlantCyc CPD-12620
      Glycine max PlantCyc CPD-12620
      Gossypium raimondii PlantCyc CPD-12620
      Humulus lupulus var. lupulus PlantCyc CPD-12620
      Kalanchoe fedtschenkoi PlantCyc CPD-12620
      Linum usitatissimum PlantCyc CPD-12620
      Malus domestica PlantCyc CPD-12620
      Manihot esculenta PlantCyc CPD-12620
      oligomeric urushiol biosynthesis PlantCyc CPD-12620
      Panicum virgatum PlantCyc CPD-12620
      Phaseolus vulgaris PlantCyc CPD-12620
      Populus trichocarpa PlantCyc CPD-12620
      Prunus persica PlantCyc CPD-12620
      Ricinus communis PlantCyc CPD-12620
      Rosa chinensis PlantCyc CPD-12620
      Rosa multiflora PlantCyc CPD-12620
      Theobroma cacao PlantCyc CPD-12620
      Vitis vinifera PlantCyc CPD-12620

    • Bio Activity:

      2 3-[(8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl] )catechol + a reduced electron acceptor + oxygen -> 8'-(3,4-dihydroxy-5-alkenyl)phenyl-3-[9'E,11'E,13'Z-pentadecatrienyl]catechol + an oxidized electron acceptor + 2 H2O PlantCyc CPD-12620
      2 3-[(8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl] )catechol + oxygen -> dimeric urushiol peroxide + H2O PlantCyc CPD-12620

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 212.2±20.0 °C
Index of Refraction: 1.548
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42114.59
ACD/KOC (pH 5.5): 71079.39
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 41903.02
ACD/KOC (pH 7.4): 70722.31
Polar Surface Area: 40 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 314.5±3.0 cm3

Click to predict properties on the Chemicalize site


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