ChemSpider 2D Image | (E)-2-[(1S,2S,7R)-5-(Hydroxymethyl)-2-methyl-2-(4-methyl-3-penten-1-yl)-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl 3-methyl-2-butenoate | C25H36O5

(E)-2-[(1S,2S,7R)-5-(Hydroxymethyl)-2-methyl-2-(4-methyl-3-penten-1-yl)-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl 3-methyl-2-butenoate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID113611091

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(E)-2-[(1S,2S,7R)-5-(Hydroxymethyl)-2-methyl-2-(4-methyl-3-penten-1-yl)-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl 3-methyl-2-butenoate [ACD/IUPAC Name]
(E)-2-[(1S,2S,7R)-5-(Hydroxymethyl)-2-methyl-2-(4-methyl-3-penten-1-yl)-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]vinyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-methyl-2-(4-methyl-3-penten-1-yl)-6-oxo-7-(2-oxopropyl)-4-cyclohepten-1-yl]ethenyl ester [ACD/Index Name]
3-Méthyl-2-buténoate de (E)-2-[(1S,2S,7R)-5-(hydroxyméthyl)-2-méthyl-2-(4-méthyl-3-pentén-1-yl)-6-oxo-7-(2-oxopropyl)-4-cycloheptén-1-yl]vinyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 176.8±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1108.36
ACD/KOC (pH 5.5): 5259.96
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1108.36
ACD/KOC (pH 7.4): 5259.95
Polar Surface Area: 81 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 396.0±3.0 cm3

Click to predict properties on the Chemicalize site


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