ChemSpider 2D Image | (2E)-3-[(1S,4R,7aS)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid | C15H22O3

(2E)-3-[(1S,4R,7aS)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID21470461

  • 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

(2E)-3-[(1S,4R,7aS)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-[(1S,4R,7aS)-1-Hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(1S,4R,7aS)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(1S,4R,7aS)-1-hydroxy-3,7-diméthyl-2,4,5,6,7,7a-hexahydro-1H-indén-4-yl]-2-méthylacrylique [French] [ACD/IUPAC Name]
1619-16-5 [RN]
HYDROXYVALERENIC ACID

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

Density: 1.1±0.1 g/cm3
Boiling Point: 426.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 225.6±23.8 °C
Index of Refraction: 1.548
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 30.08
ACD/KOC (pH 5.5): 245.08
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.00
Polar Surface Area: 58 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 219.1±5.0 cm3

Click to predict properties on the Chemicalize site


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