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
   -2.3481    0.5005    0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.7306    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.7106    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.0206    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -0.1938    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.2339   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    1.8709   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    2.0725   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -0.8147    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    0.6963   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -2.0975    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    2.9979   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.2668   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.6485    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.8889   -0.1596 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