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
   -2.7407    0.9766   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    0.6281   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    1.4429    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.6255   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -0.6755    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.6497    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    0.3344   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.2803    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.3908   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    1.9786   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.4640   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.6934   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -2.3955    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -1.7396    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    2.2115   -0.9746 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