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
    3.0486    0.8850   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    0.9023   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    2.0344    0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -0.3105   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.4546   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.5358    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    0.1314    0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.8801    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.9091   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    1.6893    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.2205   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    2.4634    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.9990    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.4722    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.1559   -1.2277 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