ChemSpider 2D Image | 4-{[(2S)-4-{[(2S)-2-Ethylhexyl]amino}-4-oxo-2-butanyl]oxy}-4-oxobutanoic acid | C16H29NO5

4-{[(2S)-4-{[(2S)-2-Ethylhexyl]amino}-4-oxo-2-butanyl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC16H29NO5
  • Average mass315.405 Da
  • Monoisotopic mass315.204559 Da
  • ChemSpider ID34990446

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-{[(2S)-4-{[(2S)-2-Ethylhexyl]amino}-4-oxo-2-butanyl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(2S)-4-{[(2S)-2-Ethylhexyl]amino}-4-oxo-2-butanyl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(2S)-4-{[(2S)-2-éthylhexyl]amino}-4-oxo-2-butanyl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(1S)-3-[[(2S)-2-ethylhexyl]amino]-1-methyl-3-oxopropyl] ester [ACD/Index Name]
32838-28-1 [RN]
Butoctamide semisuccinate
UNII-F58251NT6M

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

Density: 1.1±0.1 g/cm3
Boiling Point: 514.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.1±6.0 kJ/mol
Flash Point: 265.0±25.9 °C
Index of Refraction: 1.470
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 51.64
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 297.4±3.0 cm3

Click to predict properties on the Chemicalize site


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