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
    3.1336    0.6157    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    0.0346    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -1.0230   -0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.5967    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.0820    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.7246    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.7863    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    0.2591    0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.1598   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    0.1892    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.5171    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.9657   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.0332   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -1.4870   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.0679   -1.7172 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