ChemSpider 2D Image | (3S)-4-[(1S,2R,4S)-2,4-Dihydroxy-2,6,6-trimethylcyclohexylidene]-3-buten-2-one | C13H20O3

(3S)-4-[(1S,2R,4S)-2,4-Dihydroxy-2,6,6-trimethylcyclohexylidene]-3-buten-2-one

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID24690303

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-4-[(1S,2R,4S)-2,4-Dihydroxy-2,6,6-trimethylcyclohexyliden]-3-buten-2-on [German] [ACD/IUPAC Name]
(3S)-4-[(1S,2R,4S)-2,4-Dihydroxy-2,6,6-trimethylcyclohexylidene]-3-buten-2-one [ACD/IUPAC Name]
(3S)-4-[(1S,2R,4S)-2,4-Dihydroxy-2,6,6-triméthylcyclohexylidène]-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 4-[(1S,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-, (3S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456946/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 376.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.2±6.0 kJ/mol
Flash Point: 195.6±24.4 °C
Index of Refraction: 1.510
Molar Refractivity: 63.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 114.86
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.86
Polar Surface Area: 58 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 30.5±5.0 dyne/cm
Molar Volume: 210.9±5.0 cm3

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