Structure Database (LMSD)

O O O
Common Name
Methyl 5-hexyl-2-Furanoctanoate
Systematic Name
Methyl 5-hexyl-2-Furanoctanoate
Synonyms
  • 2-Furanoctanoic acid, 5-hexyl-, methyl ester
LM ID
LMFA01150006
Formula
C19H32O3
Exact Mass
Calculate m/z
308.235145
Sum Composition
FA 19:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Heterocyclic fatty acids [FA0115]
Unsaturated fatty acids [FA0103]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
ZZSFTHVENQKCDJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H32O3/c1-3-4-5-9-12-17-15-16-18(22-17)13-10-7-6-8-11-14-19(20)21-2/h15-16H,3-14H2,1-2H3
SMILES (Click to copy)
O1C(CCCCCC)=CC=C1CCCCCCCC(OC)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Exocarpos cupressiformis (#795994)
Magnoliopsida (#3398)
A unique furanoid fatty acid from exocarpus seed oil,
Tetrahedron Letts, 1966

Other Databases

PubChem CID
13352703
PlantFA ID
10190

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 332.45
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.46
Molar Refractivity 89.98

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Created at
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Updated at
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