Monomers

Citraconic acid

Identifiers

IUPAC name
(Z)-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-IHWYPQMZSA-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
    3.2743   -0.4987    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.1577    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.3970    0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.5665    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -0.1823    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    1.1836    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    2.1987    0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    1.4610    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -1.2653    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    0.0602   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.6830    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.3761    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.3408   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.0497    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -2.2481    0.4463 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