ChemSpider 2D Image | 1,3,4-Trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid | C17H20O9

1,3,4-Trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid

  • Molecular FormulaC17H20O9
  • Average mass368.335 Da
  • Monoisotopic mass368.110718 Da
  • ChemSpider ID35014903

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,4-Trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
1,3,4-Trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]- [ACD/Index Name]
1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
3-O-Caffeoyl-4-O-methylquinic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 629.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 228.6±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 84.1±5.0 dyne/cm
Molar Volume: 239.4±5.0 cm3

Click to predict properties on the Chemicalize site


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