Structure Database (LMSD)

Systematic Name
Methyl 10R-hydroxydodec-8E-en-11-ynoate
Synonyms
LM ID
LMFA01050594
Status
Active
Exact Mass
Calculate m/z
224.141245
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)
LQSJBMSGPQIZBT-OANVXVOSSA-N
InChi (Click to copy)
InChI=1S/C13H20O3/c1-3-12(14)10-8-6-4-5-7-9-11-13(15)16-2/h1,8,10,12,14H,4-7,9,11H2,2H3/b10-8+/t12-/m0/s1
SMILES (Click to copy)
C(CCCCCC/C=C/[C@@H](O)C#C)(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Petrosia (#2627599)
Demospongiae (#6042)
New acetylenic enol ethers of glycerol from the sponge Petrosia sp.,
J Nat Prod, 1999
Pubmed ID: 9917297

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 249.27
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.34
Molar Refractivity 64.21

Admin

Created at
2nd Jul 2021
Updated at
2nd Jul 2021