Structure Database (LMSD)

O O
Common Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl 3-methylbutanoate
Systematic Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl 3-methylbutanoate
Synonyms
  • WE(12:3(2E,6E,10E)(3Me,7Me,11Me)/4:0(3Me))
LM ID
LMFA07010542
Formula
C20H34O2
Exact Mass
Calculate m/z
306.25588
Sum Composition
WE 20:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
BZQKWZWRJMKCNP-NWLVNBMCSA-N
InChi (Click to copy)
InChI=1S/C20H34O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-22-20(21)15-17(3)4/h9,11,13,17H,7-8,10,12,14-15H2,1-6H3/b18-11+,19-13+
SMILES (Click to copy)
O=C(CC(C)C)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
56935988

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 361.58
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.28
Molar Refractivity 96.32

Admin

Created at
-
Updated at
-