ChemSpider 2D Image | (2E)-3-[(3R,3aS,3bR)-4,4-Dimethylhexahydro-3H-benzo[1,3]cyclopropa[1,2-c]furan-3-yl]-2-butenoic acid | C15H22O3

(2E)-3-[(3R,3aS,3bR)-4,4-Dimethylhexahydro-3H-benzo[1,3]cyclopropa[1,2-c]furan-3-yl]-2-butenoic acid

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID78441283

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2E)-3-[(3R,3aS,3bR)-4,4-Dimethylhexahydro-3H-benzo[1,3]cyclopropa[1,2-c]furan-3-yl]-2-butenoic acid [ACD/IUPAC Name]
(2E)-3-[(3R,3aS,3bR)-4,4-Dimethylhexahydro-3H-benzo[1,3]cyclopropa[1,2-c]furan-3-yl]-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-[(3R,3aS,3bR)-hexahydro-4,4-dimethyl-1H,3H-benzo[1,3]cyclopropa[1,2-c]furan-3-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(3R,3aS,3bR)-4,4-diméthylhexahydro-3H-benzo[1,3]cyclopropa[1,2-c]furan-3-yl]-2-buténoïque [French] [ACD/IUPAC Name]
Phellilin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.2±6.0 kJ/mol
Flash Point: 142.8±13.9 °C
Index of Refraction: 1.545
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 46.27
ACD/KOC (pH 5.5): 317.96
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.08
Polar Surface Area: 47 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 216.2±5.0 cm3

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