ChemSpider 2D Image | (1R,5R)-3-(3-Anilino-3-oxopropyl)-1,5-dihydroxy-4-oxo-2-cyclohexene-1-carboxylic acid | C16H17NO6

(1R,5R)-3-(3-Anilino-3-oxopropyl)-1,5-dihydroxy-4-oxo-2-cyclohexene-1-carboxylic acid

  • Molecular FormulaC16H17NO6
  • Average mass319.309 Da
  • Monoisotopic mass319.105591 Da
  • ChemSpider ID26328797

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1r,5r)-1,5-Dihydroxy-4-Oxo-3-[3-Oxo-3-(Phenylamino)propyl]cyclohex-2-Ene-1-Carboxylic Acid
(1R,5R)-3-(3-Anilino-3-oxopropyl)-1,5-dihydroxy-4-oxo-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,5R)-3-(3-Anilino-3-oxopropyl)-1,5-dihydroxy-4-oxo-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]-, (1R,5R)- [ACD/Index Name]
Acide (1R,5R)-3-(3-anilino-3-oxopropyl)-1,5-dihydroxy-4-oxo-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 696.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 374.9±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 84.0±3.0 dyne/cm
Molar Volume: 213.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement