Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15020001
Common Name3-(pentadecyl)-catechol
Systematic Name3-pentadecylbenzene-1,2-diol
Synonyms-
Exact Mass
320.2715 (neutral)    Calculate m/z:
FormulaC21H36O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl catechols and derivatives [PK1502]
PubChem CID68118
InChIKeyDQTMTQZSOJMZSF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)2
3/h15,17-18,22-23H,2-14,16H2,1H3
SMILESC1C=C(CCCCCCCCCCCCCCC)C(O)=C(O)C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
358.26Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.73Molar
Refractivity
99.17