Structure Database (LMSD)

Common Name
(E,E)-farnesyl 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
306.255881
Sum Composition
WE 20:3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Level 4 Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Acyclic farnesane sesquiterpenoids [PR010301]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agriotes infuscatus (#869170)
Insecta (#50557)
Identification of female-produced sex pheromones and their geographical differences in pheromone gland extract composition from click beetles (Col., Elateridae),
J Appl Entomol, 1996

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

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

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Created at
-
Updated at
13th Dec 2024