Structure Database (LMSD)

O O O
Common Name
Isoamyl 2-furonpropionate
Systematic Name
3-methylbutyl 3-(furan-2-yl)propanoate
Synonyms
LM ID
LMFA07010913
Formula
C12H18O3
Exact Mass
Calculate m/z
210.125595
Sum Composition
WE 12:3;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)
ZVMWAVZRUZDYMV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
SMILES (Click to copy)
O(CCC(C)C)C(=O)CCC1=CC=CO1

References

Other Databases

HMDB ID
HMDB0037735
PubChem CID
538506

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 211.35
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 3.09
Molar Refractivity 57.93

Admin

Created at
-
Updated at
-