Structure Database (LMSD)

Common Name
9-hydroxy-10-Octadecen-12-ynoic acid
Systematic Name
9S-hydroxy-10E-Octadecen-12-ynoic acid
Synonyms
  • 10-Octadecen-12-ynoic acid, 9-hydroxy-, (9S,10E)-
  • S-9-Hydroxy-E-10-octadecen-12-ynoic acid
  • S-9-Hydroxy-E-10-octadecen-12-insaeure
  • 9-Hydroxy-10t-octadecen-12-ynoic acid
  • 9-Hydroxy-10t-octadecen-12-insaeure
LM ID
LMFA01031025
Status
Active
Exact Mass
Calculate m/z
294.219495
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)
AUBZNAUZNGCKAN-GWKQRERASA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/C#CCCCCC)(=O)O

References

Other Databases

PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.59
Molar Refractivity 87.53

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Created at
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Updated at
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