Structure Database (LMSD)

O O
Common Name
cis-3-Hexenyl tiglate
Systematic Name
(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate
Synonyms
LM ID
LMFA07010808
Formula
C11H18O2
Exact Mass
Calculate m/z
182.13068
Sum Composition
WE 11:2
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)
JNWQKXUWZWKUAY-JQEGGOPCSA-N
InChi (Click to copy)
InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+
SMILES (Click to copy)
CC/C=C\CCOC(/C(/C)=C/C)=O

References

Other Databases

HMDB ID
HMDB0038279
PubChem CID
15461361

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 208.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.14
Molar Refractivity 54.93

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Updated at
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