Structure Database (LMSD)

O O O
Common Name
Isobutyl 2-furanpropionate
Systematic Name
2-methylpropyl 3-(furan-2-yl)propanoate
Synonyms
LM ID
LMFA07010915
Formula
C11H16O3
Exact Mass
Calculate m/z
196.109945
Sum Composition
WE 11:3;O
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)
SVDPTFHRRNUNRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
SMILES (Click to copy)
O(CC(C)C)C(=O)CCC1=CC=CO1

References

Other Databases

HMDB ID
HMDB0037734
CHEBI ID
169336
PubChem CID
7733

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 194.05
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.70
Molar Refractivity 53.32

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Updated at
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