Structure Database (LMSD)

O O
Common Name
Tiglyl tiglate
Systematic Name
[(E)-2-methylbut-2-enyl] (E)-2-methylbut-2-enoate
Synonyms
  • AC1NQY63
  • 2-Methyl-2-butenyl 2-methylcrotonate
  • [(E)-2-methylbut-2-enyl] (E)-2-methylbut-2-enoate
  • WE(4:1(2E)(2Me)/(4:1(2E)(2Me))
LM ID
LMFA07011026
Formula
C10H16O2
Exact Mass
Calculate m/z
168.11503
Sum Composition
WE 10:2
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)
QJXVZKLQKPUDPW-XVYDYJIPSA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+
SMILES (Click to copy)
O(C(/C(=C/C)/C)=O)C/C(=C/C)/C

References

Other Databases

KEGG ID
C08546
CHEBI ID
9594
PubChem CID
5281188

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 191.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.75
Molar Refractivity 50.31

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Created at
-
Updated at
14th Jun 2023