Structure Database (LMSD)

Common Name
Ximenynic acid
Systematic Name
11E-octadecen-9-ynoic acid
Synonyms
  • Acetylenic acids
  • 11-Octadecen-9-ynoic acid, (E)-
  • Santalbic acid
  • trans-11-Octadecen-9-ynoic acid
  • Ximeninic acid
  • Agonandoic acid
LM ID
LMFA01030560
Status
Active
Exact Mass
Calculate m/z
278.22458
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VENIIVIRETXKSV-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+
SMILES (Click to copy)
C(CCCCCCCC#C/C=C/CCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
5793
PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.33
Molar Refractivity 85.63

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Created at
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Updated at
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