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
    2.0650    1.8503   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    0.7665   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -0.1695   -1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.7108   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -0.0488    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.5339    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -1.4482    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -2.0550   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -2.1993    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    1.6554    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    0.1988   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.7264   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.0122    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    1.5713    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -3.0804    1.5879 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