Structure Database (LMSD)
Common Name
3,4-dimethyl-5-carboxyethyl-2-furanacrylic acid
Systematic Name
3-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)-2E-propenoic acid
Synonyms
- (E)-3-(5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl)-acrylic acid
LM ID
LMFA01150051
Formula
Exact Mass
Calculate m/z
238.084125
Sum Composition
Status
Active
3D model of 3,4-dimethyl-5-carboxyethyl-2-furanacrylic 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)
CPSCLNDMBZOUQX-HWKANZROSA-N
InChi (Click to copy)
InChI=1S/C12H14O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,16)/b5-3+
SMILES (Click to copy)
C(/C(O)=O)=C\C1=C(C)C(C)=C(CCC(=O)O)O1
References
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
1
Aromatic Rings
1
Rotatable Bonds
5
Van der Waals Molecular Volume
223.65
Topological Polar Surface Area
87.74
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
2.01
Molar Refractivity
60.81
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Created at
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Updated at
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