ChemSpider 2D Image | (3S,4R,5R)-4-Acetamido-3-[4-(2-hydroxy-2-propanyl)-1H-1,2,3-triazol-1-yl]-5-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid | C19H30N4O5

(3S,4R,5R)-4-Acetamido-3-[4-(2-hydroxy-2-propanyl)-1H-1,2,3-triazol-1-yl]-5-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC19H30N4O5
  • Average mass394.465 Da
  • Monoisotopic mass394.221619 Da
  • ChemSpider ID26364226

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3s,4r,5r)-4-(Acetylamino)-3-[4-(2-Hydroxypropan-2-Yl)-1h-1,2,3-Triazol-1-Yl]-5-(Pentan-3-Yloxy)cyclohex-1-Ene-1-Carboxylic Acid
(3S,4R,5R)-4-Acetamido-3-[4-(2-hydroxy-2-propanyl)-1H-1,2,3-triazol-1-yl]-5-(3-pentanyloxy)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3S,4R,5R)-4-Acetamido-3-[4-(2-hydroxy-2-propanyl)-1H-1,2,3-triazol-1-yl]-5-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-(1-ethylpropoxy)-3-[4-(1-hydroxy-1-methylethyl)-1H-1,2,3-triazol-1-yl]-, (3S,4R,5R)- [ACD/Index Name]
Acide (3S,4R,5R)-4-acétamido-3-[4-(2-hydroxy-2-propanyl)-1H-1,2,3-triazol-1-yl]-5-(3-pentanyloxy)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.56
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 302.9±7.0 cm3

Click to predict properties on the Chemicalize site


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