ChemSpider 2D Image | Methyl {2,5-dihydroxy-3-[(2E,6E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,14-hexadecatrien-1-yl]phenyl}acetate | C29H42O6

Methyl {2,5-dihydroxy-3-[(2E,6E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,14-hexadecatrien-1-yl]phenyl}acetate

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID24720040

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

{2,5-Dihydroxy-3-[(2E,6E,13S)-13-hydroxy-3,7,11,15-tétraméthyl-12-oxo-2,6,14-hexadécatrién-1-yl]phényl}acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2,5-dihydroxy-3-[(2E,6E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,14-hexadecatrien-1-yl]-, methyl ester [ACD/Index Name]
Methyl {2,5-dihydroxy-3-[(2E,6E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,14-hexadecatrien-1-yl]phenyl}acetate [ACD/IUPAC Name]
Methyl-{2,5-dihydroxy-3-[(2E,6E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,14-hexadecatrien-1-yl]phenyl}acetat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522279/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 206.4±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 140.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19119.41
ACD/KOC (pH 5.5): 40388.92
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 19070.29
ACD/KOC (pH 7.4): 40285.15
Polar Surface Area: 104 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 444.7±3.0 cm3

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