ChemSpider 2D Image | 1-(3-Hexyl-4-oxo-2-oxetanyl)-2-tridecanyl N-acetylvalinate | C29H53NO5

1-(3-Hexyl-4-oxo-2-oxetanyl)-2-tridecanyl N-acetylvalinate

  • Molecular FormulaC29H53NO5
  • Average mass495.735 Da
  • Monoisotopic mass495.392365 Da
  • ChemSpider ID24719249

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(3-Hexyl-4-oxo-2-oxetanyl)-2-tridecanyl N-acetylvalinate [ACD/IUPAC Name]
1-(3-Hexyl-4-oxo-2-oxetanyl)-2-tridecanyl-N-acetylvalinat [German] [ACD/IUPAC Name]
N-Acétylvalinate de 1-(3-hexyl-4-oxo-2-oxétanyl)-2-tridécanyle [French] [ACD/IUPAC Name]
Valine, N-acetyl-, 1-[(3-hexyl-4-oxo-2-oxetanyl)methyl]dodecyl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521467/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 604.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.1±23.2 °C
Index of Refraction: 1.469
Molar Refractivity: 141.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 8.19
ACD/BCF (pH 5.5): 991262.44
ACD/KOC (pH 5.5): 681773.50
ACD/LogD (pH 7.4): 8.19
ACD/BCF (pH 7.4): 991262.44
ACD/KOC (pH 7.4): 681773.50
Polar Surface Area: 82 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 507.4±3.0 cm3

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