Structure Database (LMSD)
Common Name
3,4-dimethyl-5-carboxyethyl-2-furanbutanoic acid
Systematic Name
4-(5-(3-carboxyethyl)-3,4-dimethylfuran-2-yl)butanoic acid
Synonyms
- 5-(3-carboxyethyl)-3,4-dimethyl-furan-2-yl-butanoic acid
LM ID
LMFA01150053
Formula
Exact Mass
Calculate m/z
254.115425
Sum Composition
Status
Active
3D model of 3,4-dimethyl-5-carboxyethyl-2-furanbutanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZRPKUEWUJNRCRJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H18O5/c1-8-9(2)11(6-7-13(16)17)18-10(8)4-3-5-12(14)15/h3-7H2,1-2H3,(H,14,15)(H,16,17)
SMILES (Click to copy)
C(C(O)=O)CC1=C(C)C(C)=C(CCCC(=O)O)O1
References
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
1
Aromatic Rings
1
Rotatable Bonds
7
Van der Waals Molecular Volume
243.59
Topological Polar Surface Area
87.74
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
2.32
Molar Refractivity
64.71
Admin
Created at
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Updated at
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