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
    2.6231   -0.5667   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    0.0706   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    1.1751   -1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.5427   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.1799    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.0315    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    1.2279    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.0147   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -1.1275    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -0.0100   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -1.5419    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    2.5983   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -0.9296    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.0673    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -2.1524    1.0544 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