ChemSpider 2D Image | Methyl 1-(7-phenylheptyl)-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acenaphthylene-5-carboxylate | C28H36O2

Methyl 1-(7-phenylheptyl)-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acenaphthylene-5-carboxylate

  • Molecular FormulaC28H36O2
  • Average mass404.584 Da
  • Monoisotopic mass404.271515 Da
  • ChemSpider ID24625729

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-(7-Phénylheptyl)-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acénaphtylène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Cyclobut[bc]acenaphthylene-5-carboxylic acid, 1a,2,2a,5,5a,7a,7b,7c-octahydro-1-(7-phenylheptyl)-, methyl ester [ACD/Index Name]
Methyl 1-(7-phenylheptyl)-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acenaphthylene-5-carboxylate [ACD/IUPAC Name]
Methyl-1-(7-phenylheptyl)-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acenaphthylen-5-carboxylat [German] [ACD/IUPAC 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: 508.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 258.1±17.4 °C
Index of Refraction: 1.553
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.75
ACD/BCF (pH 5.5): 460388.09
ACD/KOC (pH 5.5): 393763.84
ACD/LogD (pH 7.4): 7.75
ACD/BCF (pH 7.4): 460388.09
ACD/KOC (pH 7.4): 393763.84
Polar Surface Area: 26 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 378.7±3.0 cm3

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