ChemSpider 2D Image | Methyl (4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[1-(3-methylbutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-4,9,11-pentadecatrienoate | C28H45NO4

Methyl (4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[1-(3-methylbutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-4,9,11-pentadecatrienoate

  • Molecular FormulaC28H45NO4
  • Average mass459.661 Da
  • Monoisotopic mass459.334869 Da
  • ChemSpider ID44210899

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4Z,8S,9E,11E)-2-Hydroxy-4,8,12-triméthyl-15-[1-(3-méthylbutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-4,9,11-pentadécatriénoate de méthyle [French] [ACD/IUPAC Name]
4,9,11-Pentadecatrienoic acid, 15-[2,5-dihydro-1-(3-methylbutyl)-2-oxo-1H-pyrrol-3-yl]-2-hydroxy-4,8,12-trimethyl-, methyl ester, (4Z,8S,9E,11E)- [ACD/Index Name]
Methyl (4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[1-(3-methylbutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-4,9,11-pentadecatrienoate [ACD/IUPAC Name]
Methyl-(4Z,8S,9E,11E)-2-hydroxy-4,8,12-trimethyl-15-[1-(3-methylbutyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-4,9,11-pentadecatrienoat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 605.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.510
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17308.44
ACD/KOC (pH 5.5): 37612.50
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17308.38
ACD/KOC (pH 7.4): 37612.37
Polar Surface Area: 67 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 455.4±3.0 cm3

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