ChemSpider 2D Image | (3E)-4-[(1R,4S,5S,6R)-1,4,5-Trihydroxy-2,2,6-trimethylcyclohexyl]-3-buten-2-one | C13H22O4

(3E)-4-[(1R,4S,5S,6R)-1,4,5-Trihydroxy-2,2,6-trimethylcyclohexyl]-3-buten-2-one

  • Molecular FormulaC13H22O4
  • Average mass242.311 Da
  • Monoisotopic mass242.151810 Da
  • ChemSpider ID30823256

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3E)-4-[(1R,4S,5S,6R)-1,4,5-Trihydroxy-2,2,6-trimethylcyclohexyl]-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-[(1R,4S,5S,6R)-1,4,5-Trihydroxy-2,2,6-trimethylcyclohexyl]-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-[(1R,4S,5S,6R)-1,4,5-Trihydroxy-2,2,6-triméthylcyclohexyl]-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]-, (3E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.1±6.0 kJ/mol
Flash Point: 195.4±24.4 °C
Index of Refraction: 1.569
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.32
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.32
Polar Surface Area: 78 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 203.8±3.0 cm3

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