Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010487
Common NameMethyl 2,6,10-trimethyl-tridecanoate
Systematic NameMethyl 2,6,10-trimethyl-tridecanoate
SynonymsWE(1:0/13:0(2Me,6Me,10Me))
Exact Mass
270.2559 (neutral)    Calculate m/z:
FormulaC17H34O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevWE 17:0
PubChem CID560276
InChIKeyAJQKJNYTUWSMBZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H34O2/c1-6-9-14(2)10-7-11-15(3)12-8-13-16(4)17(18)19-5/h14-16H,6-13H2,1-5H3
Click to highlight InChI
SMILES
O=C(C(C)CCCC(C)CCCC(C)CCC)OC
Click to highlight SMILES
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
317.60Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.21Molar
Refractivity
82.12