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
    2.5886   -0.4246    1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.6386    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.6045   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.2698    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.1527   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    1.1030   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    0.9983   -1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    2.1565    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -0.9444   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -0.9580    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.1232    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    2.4760    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.9103   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.8947   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573   -1.9045   -0.8037 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