ChemSpider 2D Image | mollipilin A | C13H16O4

mollipilin A

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID30829911

  • 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

(2E,4E)-2-{(1S,3E)-1-Hydroxy-4-[(2R)-2-oxiranyl]-2-oxo-3-buten-1-yl}-2,4-heptadienal [German] [ACD/IUPAC Name]
(2E,4E)-2-{(1S,3E)-1-Hydroxy-4-[(2R)-2-oxiranyl]-2-oxo-3-buten-1-yl}-2,4-heptadienal [ACD/IUPAC Name]
(2E,4E)-2-{(1S,3E)-1-Hydroxy-4-[(2R)-2-oxiranyl]-2-oxo-3-butén-1-yl}-2,4-heptadiénal [French] [ACD/IUPAC Name]
2,4-Heptadienal, 2-[(1S,3E)-1-hydroxy-4-[(2R)-oxiranyl]-2-oxo-3-buten-1-yl]-, (2E,4E)- [ACD/Index Name]
mollipilin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 166.7±22.2 °C
Index of Refraction: 1.597
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 69.93
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.65
ACD/KOC (pH 7.4): 69.91
Polar Surface Area: 67 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 191.6±3.0 cm3

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