Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010627
Common Name(Z)-3,7-Dimethyl-2,6-octadienyl hexanoate
Systematic Name(Z)-3,7-Dimethyl-2,6-octadienyl hexanoate
SynonymsWE(8:2(2Z,6E)(3Me,7Me)/6:0)
Exact Mass
252.2089 (neutral)    Calculate m/z:
FormulaC16H28O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID12571389
HMDB IDHMDB0029351
InChIKeyARVSCQUZFFSNKF-QINSGFPZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11
,13H2,1-4H3/b15-12-
SMILESO=C(CCCCC)OC/C=C(/C)\CC/C=C(\C)/C
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms18Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
295.02Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.09Molar
Refractivity
78.01