Structure Database (LMSD)

Common Name
(E)-3,7-Dimethyl-2,6-octadienyl butyrate
Systematic Name
(E)-3,7-Dimethyl-2,6-octadienyl butyrate
Synonyms
  • WE(8:2(2E,6E)(3Me,7Me)/4:0)
LM ID
LMFA07010616
Formula
C14H24O2
Exact Mass
Calculate m/z
224.17763
Sum Composition
SFE 14:2
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]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
ZSBOMYJPSRFZAL-JLHYYAGUSA-N
InChi (Click to copy)
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
SMILES (Click to copy)
O=C(CCC)OC/C=C(\C)/CC/C=C(\C)/C

Other Databases

CHEBI ID
196029
PubChem CID
5355856

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 260.42
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.31
Molar Refractivity 68.78

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Created at
-
Updated at
6th Jun 2022