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Structure Database (LMSD)

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Systematic Name

N-Isobutyl-2E,4Z-dodecadiene-8,10-diynamide

Synonyms

LM ID

LMFA08020379

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Echinacea purpurea (#53751)

Magnoliopsida (#3398)

Alkamides from the roots of Echinacea purpurea,
Phytochemistry, 1988

DOI: 10.1016/0031-9422(88)80156-0

String Representations

InChiKey (Click to copy)

FOAKNWSNLWCNHO-JPYSRSMKSA-N

InChi (Click to copy)

InChI=1S/C16H21NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b11-10-,13-12+

SMILES (Click to copy)

C(/C=C/C=C\CCC#CC#CC)(=O)NCC(C)C

Other Databases

PubChem CID

11651673

Calculated Physicochemical Properties

Heavy Atoms 18

Rings

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 286.67

Topological Polar Surface Area 29.10

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 2.96

Molar Refractivity 77.08

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Created at

16th Nov 2021

Updated at