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

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

  • Molecular FormulaC29H40O6
  • Average mass484.624 Da
  • Monoisotopic mass484.282501 Da
  • ChemSpider ID23342729

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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(5-Hydroxy-2-{[(6E,10E,13S)-13-hydroxy-3,7,11,15-tétraméthyl-12-oxo-1,6,10,14-hexadécatétraén-3-yl]oxy}phényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[[(4E,8E,11S)-1-ethenyl-11-hydroxy-1,5,9,13-tetramethyl-10-oxo-4,8,12-tetradecatrien-1-yl]oxy]-5-hydroxy-, methyl ester [ACD/Index Name]
Methyl (5-hydroxy-2-{[(6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-1,6,10,14-hexadecatetraen-3-yl]oxy}phenyl)acetate [ACD/IUPAC Name]
Methyl-(5-hydroxy-2-{[(6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-1,6,10,14-hexadecatetraen-3-yl]oxy}phenyl)acetat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494286/
methyl (5-hydroxy-2-{[(6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate
methyl 2-(5-hydroxy-2-((6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,10,14-tetraen-3-yloxy)phenyl)acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 629.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 198.3±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 139.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31649.38
ACD/KOC (pH 5.5): 57935.05
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31564.85
ACD/KOC (pH 7.4): 57780.30
Polar Surface Area: 93 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 448.7±3.0 cm3

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