Structure Database (LMSD)

Systematic Name
9Z-octadecen-6-ynoic acid
Synonyms
LM ID
LMFA01031276
Formula
Exact Mass
Calculate m/z
278.22458
Sum Composition
Status
Active

Classification

References

Taxonomy Information

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

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

Other Databases

PubChem CID

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