ChemSpider 2D Image | 2,4-Dihydroxy-3-[(1R,6R)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-6-(~2~H_11_)pentylbenzoic acid | C22H19D11O4

2,4-Dihydroxy-3-[(1R,6R)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-6-(2H11)pentylbenzoic acid

  • Molecular FormulaC22H19D11O4
  • Average mass369.539 Da
  • Monoisotopic mass369.283447 Da
  • ChemSpider ID58781234

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

2,4-Dihydroxy-3-[(1R,6R)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-6-(2H11)pentylbenzoesäure [German] [ACD/IUPAC Name]
2,4-Dihydroxy-3-[(1R,6R)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-6-(2H11)pentylbenzoic acid [ACD/IUPAC Name]
Acide 2,4-dihydroxy-3-[(1R,6R)-6-isopropényl-3-méthyl-2-cyclohexén-1-yl]-6-(2H11)pentylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-6-(pentyl-d11)- [ACD/Index 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: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 288.9±26.6 °C
Index of Refraction: 1.565
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.87
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 313.64
ACD/KOC (pH 5.5): 338.72
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 143.27
ACD/KOC (pH 7.4): 154.72
Polar Surface Area: 78 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 319.2±3.0 cm3

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