ChemSpider 2D Image | Methyl (1E,5R,9S,12R)-12-isopropyl-5,9-dimethyl-3,10,13-trioxo-1-cyclotetradecene-1-carboxylate | C21H32O5

Methyl (1E,5R,9S,12R)-12-isopropyl-5,9-dimethyl-3,10,13-trioxo-1-cyclotetradecene-1-carboxylate

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID23286965

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1E,5R,9S,12R)-12-Isopropyl-5,9-diméthyl-3,10,13-trioxo-1-cyclotétradécène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1-Cyclotetradecene-1-carboxylic acid, 5,9-dimethyl-12-(1-methylethyl)-3,10,13-trioxo-, methyl ester, (1E,5R,9S,12R)- [ACD/Index Name]
Methyl (1E,5R,9S,12R)-12-isopropyl-5,9-dimethyl-3,10,13-trioxo-1-cyclotetradecene-1-carboxylate [ACD/IUPAC Name]
methyl (1E,5R,9S,12R)-5,9-dimethyl-3,10,13-trioxo-12-(propan-2-yl)cyclotetradec-1-ene-1-carboxylate
Methyl-(1E,5R,9S,12R)-12-isopropyl-5,9-dimethyl-3,10,13-trioxo-1-cyclotetradecen-1-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL374803/
methyl tortuosoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 213.1±28.8 °C
Index of Refraction: 1.463
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.14
ACD/KOC (pH 5.5): 1172.51
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.14
ACD/KOC (pH 7.4): 1172.51
Polar Surface Area: 78 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 358.8±3.0 cm3

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