Monomers

Itaconic acid

Identifiers

IUPAC name
2-methylidenebutanedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InchI Key
LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES
OC(=O)CC(=C)C(=O)O
Canonical SMILES
C=C(CC(=O)O)C(=O)O
Isomeric SMILES
C=C(CC(=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
    3.0017    0.4260    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    0.4905   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    1.5439   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -0.6794    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -0.4612   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -1.2379   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.5630    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.3191    1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    0.7295   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.2672    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -0.9487    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -1.5375   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -1.1245   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -2.0244   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    1.6745   -0.2223 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  1  0
  5  6  2  3
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers