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
   -2.5825    1.6286   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.6149   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.5306    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.6217    1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.6418    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -1.2778   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -2.0556   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.0599    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.6863    1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    0.2560   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    1.3907   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    1.1868   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    2.0453    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    2.4553   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -2.5221    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -1.8905    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -1.7766   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -2.9425   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    1.7478   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.2138   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    1.0937    0.0512 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