ChemSpider 2D Image | (1S,4aR,5S)-5-[(3S)-4-Carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid | C20H32O4

(1S,4aR,5S)-5-[(3S)-4-Carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID21615444
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1S,4aR,5S)-5-[(3S)-4-Carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(1S,4aR,5S)-5-[(3S)-4-Carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
1-Naphthalenepentanoic acid, 5-carboxydecahydro-β,5,8a-trimethyl-2-methylene-, (βS,1S,5S,8aR)- [ACD/Index Name]
Acide (1S,4aR,5S)-5-[(3S)-4-carboxy-3-méthylbutyl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 486.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.4±6.0 kJ/mol
Flash Point: 262.2±23.3 °C
Index of Refraction: 1.521
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 58.19
ACD/KOC (pH 5.5): 213.54
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 306.4±5.0 cm3

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