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Structure Database (LMSD)

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Systematic Name

N-(2-Methylbutyl)-2E,4E-dodecadiene-8,10-diynamide

Synonyms

LM ID

LMFA08020387

Formula

C₁₇H₂₃NO

Exact Mass

Calculate m/z

257.177964

Sum Composition

NA 17:6

Status

Curated

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View NP-MRD ID(NMR) spectrum

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)

BILULZPLQWTTIT-RCWDKCQFSA-N

InChi (Click to copy)

InChI=1S/C17H23NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)/b12-11-,14-13+

SMILES (Click to copy)

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

Other Databases

PubChem CID

15609896

Calculated Physicochemical Properties

Heavy Atoms 19

Rings

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 303.97

Topological Polar Surface Area 29.10

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 3.35

Molar Refractivity 81.69

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Created at

16th Nov 2021

Updated at