ChemSpider 2D Image | {(2S,5S)-5-[(3E,11E)-12-Bromo-3,11-dodecadien-1-yn-1-yl]tetrahydro-2-furanyl}acetic acid | C18H25BrO3

{(2S,5S)-5-[(3E,11E)-12-Bromo-3,11-dodecadien-1-yn-1-yl]tetrahydro-2-furanyl}acetic acid

  • Molecular FormulaC18H25BrO3
  • Average mass369.293 Da
  • Monoisotopic mass368.098694 Da
  • ChemSpider ID29355809

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

{(2S,5S)-5-[(3E,11E)-12-Brom-3,11-dodecadien-1-in-1-yl]tetrahydro-2-furanyl}essigsäure [German] [ACD/IUPAC Name]
{(2S,5S)-5-[(3E,11E)-12-Bromo-3,11-dodecadien-1-yn-1-yl]tetrahydro-2-furanyl}acetic acid [ACD/IUPAC Name]
2-Furanacetic acid, 5-[(3E,11E)-12-bromo-3,11-dodecadien-1-yn-1-yl]tetrahydro-, (2S,5S)- [ACD/Index Name]
Acide {(2S,5S)-5-[(3E,11E)-12-bromo-3,11-dodécadién-1-yn-1-yl]tétrahydro-2-furanyl}acétique [French] [ACD/IUPAC Name]
testufuran A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 272.12
ACD/KOC (pH 5.5): 893.67
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 14.38
Polar Surface Area: 47 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 291.2±5.0 cm3

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