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
    3.0285   -0.6774    0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.8074    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.9666    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.3535    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    0.4348   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -0.6210   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -0.3037   -0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -1.9740   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.8329   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.4818    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.3292    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -2.5335    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    2.2457    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    1.7260   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    2.4433   -0.8204 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