Structure Database (LMSD)

Common Name
3E-methylglutaconic acid
Systematic Name
3-methyl-2E-pentenedioic acid
Synonyms
  • (E)-3-methylglutaconic acid
LM ID
LMFA01170068
Status
Active
Exact Mass
Calculate m/z
144.04226
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WKRBKYFIJPGYQC-DUXPYHPUSA-N
InChi (Click to copy)
InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
SMILES (Click to copy)
C(=C(/CC(O)=O)\C)\C(O)=O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 139.60
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.49
Molar Refractivity 33.65

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Created at
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Updated at
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