Structure Database (LMSD)

O O
Common Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl hexanoate
Systematic Name
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl hexanoate
Synonyms
  • WE(12:3(2E,6E,10E)(3Me,7Me,11Me)/6:0)
LM ID
LMFA07010545
Formula
C21H36O2
Exact Mass
Calculate m/z
320.27153
Sum Composition
WE 21:3
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)
RLRVQTPROCYANT-ZMLAXJCCSA-N
InChi (Click to copy)
InChI=1S/C21H36O2/c1-6-7-8-15-21(22)23-17-16-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,16H,6-10,12,14-15,17H2,1-5H3/b19-13+,20-16+
SMILES (Click to copy)
O=C(CCCCC)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
5352772

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 378.88
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.81
Molar Refractivity 101.00

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Created at
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Updated at
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