ChemSpider 2D Image | 4-[(4-{(1E)-4-(Decyloxy)-3-[(decyloxy)carbonyl]-4-oxo-1-buten-1-yl}phenoxy)carbonyl]benzoic acid | C39H54O8

4-[(4-{(1E)-4-(Decyloxy)-3-[(decyloxy)carbonyl]-4-oxo-1-buten-1-yl}phenoxy)carbonyl]benzoic acid

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID24764453

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenedicarboxylic acid, mono[4-[(1E)-4-(decyloxy)-3-[(decyloxy)carbonyl]-4-oxo-1-buten-1-yl]phenyl] ester [ACD/Index Name]
4-[(4-{(1E)-4-(Decyloxy)-3-[(decyloxy)carbonyl]-4-oxo-1-buten-1-yl}phenoxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-{(1E)-4-(Decyloxy)-3-[(decyloxy)carbonyl]-4-oxo-1-buten-1-yl}phenoxy)carbonyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(4-{(1E)-4-(décyloxy)-3-[(décyloxy)carbonyl]-4-oxo-1-butén-1-yl}phénoxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]
4-({4-[(1E)-3,3-bis(decyloxycarbonyl)prop-1-enyl]phenyl}oxycarbonyl)benzoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 745.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.0±3.0 kJ/mol
Flash Point: 219.2±26.4 °C
Index of Refraction: 1.536
Molar Refractivity: 186.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 2
ACD/LogP: 13.26
ACD/LogD (pH 5.5): 11.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4654585.50
ACD/LogD (pH 7.4): 9.99
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 263625.91
Polar Surface Area: 116 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 596.8±3.0 cm3

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