ChemSpider 2D Image | 3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]propanoate | C9H11O4

3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]propanoate

  • Molecular FormulaC9H11O4
  • Average mass183.182 Da
  • Monoisotopic mass183.066284 Da
  • ChemSpider ID26331810

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Cyclohexadiene-1-propanoic acid, 5,6-dihydroxy-, ion(1-), (5S,6R)- [ACD/Index Name]
3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]propanoat [German] [ACD/IUPAC Name]
3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]propanoate [ACD/IUPAC Name]
3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadién-1-yl]propanoate [French] [ACD/IUPAC Name]
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate
  • Miscellaneous

    • Chemical Class:

      The anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. ChEBI CHEBI:60089

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

Density:
Boiling Point: 398.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 209.1±24.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.51
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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