Monomers

Mesaconic acid

Identifiers

IUPAC name
(E)-2-methylbut-2-enedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InchI Key
HNEGQIOMVPPMNR-NSCUHMNNSA-N
SMILES
OC(=O)/C=C(/C(=O)O)\C
Canonical SMILES
CC(=CC(=O)O)C(=O)O
Isomeric SMILES
C/C(=C\C(=O)O)/C(=O)O
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C5H6O4
Heavy Atom Count
9
Molecular Weight
130.099
Exact Molecular Weight
130.0266
Valence Electrons
50
Radical Electrons
0
tPSA
74.6
MolLogP
0.1019
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.2570   -0.3793    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.6704    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -1.8126    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.3105   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.2665   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.8246    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.9307    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -0.6969    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.5633   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -1.1383    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.3054   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -1.5712    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.5765   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    2.4088   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    1.5930   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  1 10  1  0
  4 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers