ChemSpider 2D Image | 2-[(5S,8R,8aR)-3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylic acid | C15H20O3

2-[(5S,8R,8aR)-3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylic acid

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID24739629

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(5S,8R,8aR)-3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylic acid [ACD/IUPAC Name]
2-[(5S,8R,8aR)-3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenyl]acrylsäure [German] [ACD/IUPAC Name]
5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-α-methylene-2-oxo-, (5S,8R,8aR)- [ACD/Index Name]
Acide 2-[(5S,8R,8aR)-3,8-diméthyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulényl]acrylique [French] [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: 438.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±6.0 kJ/mol
Flash Point: 232.8±19.4 °C
Index of Refraction: 1.531
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 5.16
ACD/KOC (pH 5.5): 52.57
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 220.0±5.0 cm3

Click to predict properties on the Chemicalize site


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