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
    2.8528    0.0177    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    0.0943   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.0644   -1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -0.9039   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.3843    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.9252    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.7405   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    1.3022   -1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    1.3088    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.8037    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.3314   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.7824    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -1.7682    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -0.5799    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    2.3437    0.1466 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