Structure Database (LMSD)
Common Name
3,4-dimethyl-5-carboxymethyl-2-furanpropanoic acid
Systematic Name
3-(5-carboxymethyl-3,4-dimethylfuran-2-yl)-propionic acid
Synonyms
- 3-(5-carboxymethyl-3,4-dimethylfuran-2-yl)-propanoic acid
LM ID
LMFA01150048
Status
Active
Exact Mass
Calculate m/z
226.084125
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QFWCXMQJOBYESS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H14O5/c1-6-7(2)9(5-11(14)15)16-8(6)3-4-10(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)
SMILES (Click to copy)
C(=O)(O)CC1=C(C)C(C)=C(CCC(=O)O)O1
References
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
1
Aromatic Rings
1
Rotatable Bonds
5
Van der Waals Molecular Volume
208.99
Topological Polar Surface Area
87.74
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
1.54
Molar Refractivity
55.48
Admin
Created at
-
Updated at
-