ChemSpider 2D Image | Methyl {2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,10,14-hexadecatetraen-1-yl]phenyl}acetate | C29H40O6

Methyl {2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,10,14-hexadecatetraen-1-yl]phenyl}acetate

  • Molecular FormulaC29H40O6
  • Average mass484.624 Da
  • Monoisotopic mass484.282501 Da
  • ChemSpider ID24705715

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{2,5-Dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tétraméthyl-12-oxo-2,6,10,14-hexadécatétraén-1-yl]phényl}acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,10,14-hexadecatetraen-1-yl]-, methyl ester [ACD/Index Name]
Methyl {2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,10,14-hexadecatetraen-1-yl]phenyl}acetate [ACD/IUPAC Name]
Methyl-{2,5-dihydroxy-3-[(2E,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-2,6,10,14-hexadecatetraen-1-yl]phenyl}acetat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL491822/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 660.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 210.4±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16146.62
ACD/KOC (pH 5.5): 35787.23
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16105.07
ACD/KOC (pH 7.4): 35695.13
Polar Surface Area: 104 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 437.7±3.0 cm3

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