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
   -1.6710    1.2311   -0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -0.1150   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.5807   -0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -1.0616    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -0.4089    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -0.8677   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.6978    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.0904    1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.3396    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.8640   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -1.5043    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -1.8945   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.6863   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -0.4300   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    2.3263    1.1195 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