Structure Database (LMSD)

Common Name
BRN 2646116
Systematic Name
(2E,4E)-N-isobutyl-6-phenyl-hexa-2,4-dienamide
Synonyms
  • (2E,4E)-N-Isobutyl-6-phenylhexa-2,4-dienamide
  • 2,4-Hexadienamide, N-(2-methylpropyl)-6-phenyl-, (E,E)-
  • Isobutylphendienamide
  • N-(2-Methylpropyl)-6-phenylhexa-2,4-dienamide
  • AC1NQZ7O
LM ID
LMFA08020168
Formula
C16H21NO
Exact Mass
Calculate m/z
243.162314
Sum Composition
NA 16:6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Photochemistry of the prototype insecticide (2E,4E)-N-isobutyl-6-phenylhexa-2,4-dienamide,
J Agric Food Chem, 1988

String Representations

InChiKey (Click to copy)
APSXSFZATMGGAT-HCFISPQYSA-N
InChi (Click to copy)
InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+
SMILES (Click to copy)
O=C(/C=C/C=C/CC1C=CC=CC=1)NCC(C)C

Other Databases

KEGG ID
C10944
CHEBI ID
5990
PubChem CID
5281870

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 266.05
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.40
Molar Refractivity 76.76

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Created at
-
Updated at
14th Feb 2024