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
    2.8641    0.8938   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    0.9599   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    2.0681    0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -0.2598   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.4725    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.4930    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    0.0888    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    1.8144    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -1.9266   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.7445   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -1.1990   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.5298    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.4959    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -2.2031   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -2.0354    0.1533 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