ChemSpider 2D Image | 5-[(3s,5s,7s)-Adamantan-1-yl]-2-methoxybenzoic acid | C18H22O3

5-[(3s,5s,7s)-Adamantan-1-yl]-2-methoxybenzoic acid

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID110449932

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5-[(3s,5s,7s)-Adamantan-1-yl]-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
5-[(3s,5s,7s)-Adamantan-1-yl]-2-methoxybenzoic acid [ACD/IUPAC Name]
Acide 5-[(3s,5s,7s)-adamantan-1-yl]-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-5-tricyclo[3.3.1.13,7]dec-1-yl- [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: 444.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 161.0±20.3 °C
Index of Refraction: 1.598
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 108.72
ACD/KOC (pH 5.5): 404.81
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 3.24
ACD/KOC (pH 7.4): 12.08
Polar Surface Area: 47 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 234.9±3.0 cm3

Click to predict properties on the Chemicalize site


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