ChemSpider 2D Image | (1R,4aS,5R,8aS)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid | C20H30O4

(1R,4aS,5R,8aS)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID78437878

  • 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

(1R,4aS,5R,8aS)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(1R,4aS,5R,8aS)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[(3E)-4-carboxy-3-methyl-3-buten-1-yl]decahydro-1,4a-dimethyl-6-methylene-, (1R,4aS,5R,8aS)- [ACD/Index Name]
Acide (1R,4aS,5R,8aS)-5-[(3E)-4-carboxy-3-méthyl-3-butén-1-yl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
Agathic 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: 496.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 268.1±23.3 °C
Index of Refraction: 1.535
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 79.63
ACD/KOC (pH 5.5): 323.40
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 299.0±5.0 cm3

Click to predict properties on the Chemicalize site


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