ChemSpider 2D Image | (2E)-5-Acetoxy-3-methyl-5-(1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl)-2-pentenoic acid | C22H34O4

(2E)-5-Acetoxy-3-methyl-5-(1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl)-2-pentenoic acid

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID28282370

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

(2E)-5-Acetoxy-3-methyl-5-(1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl)-2-pentensäure [German] [ACD/IUPAC Name]
(2E)-5-Acetoxy-3-methyl-5-(1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl)-2-pentenoic acid [ACD/IUPAC Name]
2-Pentenoic acid, 5-(acetyloxy)-5-(decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl)-3-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-5-acétoxy-3-méthyl-5-(1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl)-2-penténoïque [French] [ACD/IUPAC Name]
isoscoparin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 480.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 157.6±20.3 °C
Index of Refraction: 1.514
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 2894.74
ACD/KOC (pH 5.5): 6934.80
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 49.64
ACD/KOC (pH 7.4): 118.91
Polar Surface Area: 64 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 340.7±5.0 cm3

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