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
    2.8352    1.2446    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.4559    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.4945    1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.7397   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.0049   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    0.3336   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    1.3271   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.4316   -1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.1547    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    0.9467    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.5627   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.2142   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -1.9402    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -1.6053    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.7747    1.6543 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