Structure Database (LMSD)

Systematic Name
9Z-octadecen-6-ynoic acid
Synonyms
LM ID
LMFA01031276
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)
BUCDDVUHZLDYJO-KTKRTIGZSA-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/h9-10H,2-8,11,14-17H2,1H3,(H,19,20)/b10-9-
SMILES (Click to copy)
C(CCCCC#CC/C=C\CCCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Riccia fluitans (#41844)
Marchantiopsida (#186770)
9-octadecen-6-ynoic acid from Riccia fluitans,
Phytochemistry, 1987

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
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

Admin

Created at
19th May 2022
Updated at
19th May 2022