Structure Database (LMSD)

O O
Common Name
Hexyl 2-methyl-4-pentenoate
Systematic Name
hexyl 2-methylpent-4-enoate
Synonyms
LM ID
LMFA07010905
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
WE 12:1
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)
GEDRGVNPMIOGRX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3
SMILES (Click to copy)
C=CCC(C(=O)OCCCCCC)C

References

Other Databases

HMDB ID
HMDB0040163
CHEBI ID
171841
PubChem CID
57351134

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.61
Molar Refractivity 59.57

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Updated at
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