ChemSpider 2D Image | (1R,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-2-cyclohexene-1-carboxylate | C14H13O9

(1R,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-2-cyclohexene-1-carboxylate

  • Molecular FormulaC14H13O9
  • Average mass325.249 Da
  • Monoisotopic mass325.057617 Da
  • ChemSpider ID128920574

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
(1R,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
(1R,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-2-cyclohexène-1-carboxylate [French] [ACD/IUPAC Name]
1-Cyclohexene-1-butanoic acid, 6-carboxy-4-[(1-carboxyethenyl)oxy]-5-hydroxy-γ-oxo-, ion(3-), (4S,5S,6R)- [ACD/Index Name]
5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate
SEPHCHC

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

Density:
Boiling Point: 710.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.8±6.0 kJ/mol
Flash Point: 266.8±26.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -5.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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