ChemSpider 2D Image | 4-[(3-Carboxypropanoyl)oxy]-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylic acid | C29H28O15

4-[(3-Carboxypropanoyl)oxy]-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylic acid

  • Molecular FormulaC29H28O15
  • Average mass616.524 Da
  • Monoisotopic mass616.142822 Da
  • ChemSpider ID8779222

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(3-Carboxypropanoyl)oxy]-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-[(3-Carboxypropanoyl)oxy]-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 4-[(3-carboxypropanoyl)oxy]-3,5-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Butanedioic acid, mono[4-carboxy-2,6-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4-hydroxycyclohexyl] ester [ACD/Index Name]
3,5-Dicaffeoyl-4-succinoylquinic acid
4-[(3-carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 865.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 281.9±27.8 °C
Index of Refraction: 1.691
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 255 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 99.8±5.0 dyne/cm
Molar Volume: 377.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement