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
   -2.6152   -0.2403    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.9580    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -2.0087    0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.4285   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    0.3636   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.6506   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.2952    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -1.5176    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.4243    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.2239    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -1.2295   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.1973   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    2.1149   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.2503   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -0.0992    1.0321 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