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
    3.1575    0.1782   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.5208   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    1.7350   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.4625    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.3728    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    0.8060    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.7394    0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    2.0590   -0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -1.6597    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.8831   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.5056    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    2.7823   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.6174   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -1.5705    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -2.5153    0.3358 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