Structure Database (LMSD)

Common Name
3-(8Z-pentadecenyl)-catechol
Systematic Name
(Z)-3-(pentadec-8-en-1-yl)benzene-1,2-diol
Synonyms
  • (15:1)-urushiol
LM ID
LMPK15020002
Status
Active
Exact Mass
Calculate m/z
318.25588
Formula



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)
GWOCLAPCXDOJRL-FPLPWBNLSA-N
InChi (Click to copy)
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3/b8-7-
SMILES (Click to copy)
C1C=C(CCCCCCC/C=C\CCCCCC)C(O)=C(O)C=1

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 355.62
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.51
Molar Refractivity 99.08

Admin

Created at
-
Updated at
-