ChemSpider 2D Image | 2-Methyl-2-propanyl ({(2E)-2-[(2S)-2-{(1E,3E,5S)-5-hydroxy-5-[1-(3-phenyl-2-propyn-1-yl)cyclobutyl]-1,3-pentadien-1-yl}-2-methylcyclohexylidene]ethyl}oxy)acetate | C33H44O4

2-Methyl-2-propanyl ({(2E)-2-[(2S)-2-{(1E,3E,5S)-5-hydroxy-5-[1-(3-phenyl-2-propyn-1-yl)cyclobutyl]-1,3-pentadien-1-yl}-2-methylcyclohexylidene]ethyl}oxy)acetate

  • Molecular FormulaC33H44O4
  • Average mass504.700 Da
  • Monoisotopic mass504.323975 Da
  • ChemSpider ID9093419

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

({(2E)-2-[(2S)-2-{(1E,3E,5S)-5-Hydroxy-5-[1-(3-phényl-2-propyn-1-yl)cyclobutyl]-1,3-pentadién-1-yl}-2-méthylcyclohexylidène]éthyl}oxy)acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl ({(2E)-2-[(2S)-2-{(1E,3E,5S)-5-hydroxy-5-[1-(3-phenyl-2-propyn-1-yl)cyclobutyl]-1,3-pentadien-1-yl}-2-methylcyclohexylidene]ethyl}oxy)acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-({(2E)-2-[(2S)-2-{(1E,3E,5S)-5-hydroxy-5-[1-(3-phenyl-2-propin-1-yl)cyclobutyl]-1,3-pentadien-1-yl}-2-methylcyclohexyliden]ethyl}oxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[(2E)-2-[(2S)-2-[(1E,3E,5S)-5-hydroxy-5-[1-(3-phenyl-2-propyn-1-yl)cyclobutyl]-1,3-pentadien-1-yl]-2-methylcyclohexylidene]ethyl]oxy]-, 1,1-dimethylethyl ester [ACD/Index 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: 621.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 191.3±25.0 °C
Index of Refraction: 1.563
Molar Refractivity: 150.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.90
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 306460.06
ACD/KOC (pH 5.5): 294252.38
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 306460.06
ACD/KOC (pH 7.4): 294252.38
Polar Surface Area: 56 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 462.9±5.0 cm3

Click to predict properties on the Chemicalize site


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