Structure Database (LMSD)

Common Name
(Z)-3,7-Dimethyl-2,6-octadienyl hexanoate
Systematic Name
(Z)-3,7-Dimethyl-2,6-octadienyl hexanoate
Synonyms
  • WE(8:2(2Z,6E)(3Me,7Me)/6:0)
LM ID
LMFA07010627
Formula
C16H28O2
Exact Mass
Calculate m/z
252.20893
Sum Composition
WE 16:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
ARVSCQUZFFSNKF-QINSGFPZSA-N
InChi (Click to copy)
InChI=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-
SMILES (Click to copy)
O=C(CCCCC)OC/C=C(/C)\CC/C=C(\C)/C

Other Databases

HMDB ID
HMDB0029351
PubChem CID
12571389

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 295.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.09
Molar Refractivity 78.01

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Created at
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Updated at
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