ChemSpider 2D Image | 2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4,4-trihydroxy-3-butenoic acid | C13H12O9

2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4,4-trihydroxy-3-butenoic acid

  • Molecular FormulaC13H12O9
  • Average mass312.229 Da
  • Monoisotopic mass312.048126 Da
  • ChemSpider ID95694094

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4,4-trihydroxy-3-butenoic acid [ACD/IUPAC Name]
2-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4,4-trihydroxy-3-butensäure [German] [ACD/IUPAC Name]
3-Butenoic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,4-trihydroxy- [ACD/Index Name]
Acide 2-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-3,4,4-trihydroxy-3-buténoïque [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 766.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 291.8±26.4 °C
Index of Refraction: 1.747
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.89
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 108.6±3.0 dyne/cm
Molar Volume: 177.5±3.0 cm3

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