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
    2.6638    2.3630   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.1197   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.3141   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.6948    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.9940   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -1.6265    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -2.8125    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.9435    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -1.5100    0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.2875   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    0.8853   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    2.8207   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    3.0300    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    2.2391    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.8524   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.6236   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -3.2753    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -3.3005    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    1.8274    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    1.1319   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    0.2247    0.5550 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