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
    2.0610    1.5421   -0.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    0.3732   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.6318   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    0.2948    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.3429    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.4282    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.2123   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.2692   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.3614   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    1.6450   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    1.2988    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.3076    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -1.8367    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -1.9409    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.2140   -1.7511 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