ChemSpider 2D Image | (2S)-2-[(4aS)-4a,8-Dimethyl-7-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl]propanoic acid | C15H22O3

(2S)-2-[(4aS)-4a,8-Dimethyl-7-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl]propanoic acid

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID30650316

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S)-2-[(4aS)-4a,8-Dimethyl-7-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl]propanoic acid [ACD/IUPAC Name]
(2S)-2-[(4aS)-4a,8-Dimethyl-7-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalinyl]propansäure [German] [ACD/IUPAC Name]
2-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,7-octahydro-α,4a,8-trimethyl-7-oxo-, (αS,4aS)- [ACD/Index Name]
Acide (2S)-2-[(4aS)-4a,8-diméthyl-7-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphtalényl]propanoïque [French] [ACD/IUPAC 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: 412.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±6.0 kJ/mol
Flash Point: 217.5±16.6 °C
Index of Refraction: 1.523
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 25.55
ACD/KOC (pH 5.5): 197.67
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.12
Polar Surface Area: 54 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 224.7±5.0 cm3

Click to predict properties on the Chemicalize site


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