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Home> Encyclopedia > Hot Product Listed 2   > 2,4,11-Tridecatrienoicacid, (2S)-3-hydroxy-2-[[(2E)-3-(methylthio)-1-oxo-2-propen-1-yl]oxy]propylest...
98033-91-1 structure

2,4,11-Tridecatrienoicacid, (2S)-3-hydroxy-2-[[(2E)-3-(methylthio)-1-oxo-2-propen-1-yl]oxy]propylester, (2Z,4E,11E)-

Iupac Name:5-[8-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]octyl]-3-methyl-1,2-oxazole
CAS No.:98033-91-1
EINECS(EC#): 204-042-2
Molecular Weight:356.466
Molecular Formula:C43H36N4O4 (isomer)
Names and Identifiers
Synonyms

2,4,11-Tridecatrienoic acid,3-hydroxy-2-[[3-(methylthio)-1-oxo-2-propenyl]oxy]propyl ester, [S-(E,Z,E,E)]- 2,4,11-Tridecatrienoicacid, (2S)-3-hydroxy-2-[[(2E)-3-(methylthio)-1-oxo-2-propenyl]oxy]propyl ester,(2Z,4E,11E)- (9CI) Umbraculumin C

Inchi
InChI=1S/C21H28N2O3/c1-17-16-20(26-23-17)8-6-4-2-3-5-7-14-24-19-11-9-18(10-12-19)21-22-13-15-25-21/h9-12,16H,2-8,13-15H2,1H3
InChkey
STDMGVDSBDNJJH-UHFFFAOYSA-N
Canonical Smiles
CC1=NOC(=C1)CCCCCCCCOC2=CC=C(C=C2)C3=NCCO3
Properties
Density
1.298
Refractive Index
1.563
Flash Point
315.5°C
Computational chemical data
  • Molecular Weight:356.466g/mol
  • Molecular Formula:C43H36N4O4
  • Compound Is Canonicalized:True
  • Exact Mass:356.21
  • Monoisotopic Mass:356.21
  • Complexity:422
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:56.8A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAABwAAAHgAEAAAADAzhngYyhpIQBACp A6RyRgCCCAAkIgAomCE2bNoOJrqEsZqDOaDmwBkI6UeY6KyOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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