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ChemSpider 2D Image | (2E)-3-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]acrylic acid | C17H24O3

(2E)-3-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]acrylic acid

  • Molecular FormulaC17H24O3
  • Average mass276.371 Da
  • Monoisotopic mass276.172546 Da
  • ChemSpider ID24637255
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2E)-3-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(1S,4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-4-oxo-1-naphthalenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(1S,4aS,8aR)-2,5,5,8a-tétraméthyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]acrylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 421.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±6.0 kJ/mol
Flash Point: 222.6±24.9 °C
Index of Refraction: 1.552
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 32.72
ACD/KOC (pH 5.5): 202.27
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.22
Polar Surface Area: 54 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 249.9±3.0 cm3

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