Monomers

Dimethyl itaconate

Identifiers

IUPAC name
dimethyl 2-methylidenebutanedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InchI Key
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)C(=O)OC
Canonical SMILES
COC(=O)CC(=C)C(=O)OC
Isomeric SMILES
COC(=O)CC(=C)C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.3456    1.1903    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.0711    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -0.0733    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    0.8038    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -1.2997    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -1.3506    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -2.3600    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -0.3382   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -0.3700    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.7624   -0.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.7470   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    2.0684    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.9679    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    1.2989    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -2.1526    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -1.3714   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -3.1529    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -2.4047    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    1.4017   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    1.8549   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    2.7069   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers