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
    1.8048    0.2682    3.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441   -0.3358    2.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.0838    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    1.0786    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.1736    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.7440   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -1.0647   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.0758   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    0.4618   -2.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    0.4720   -1.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    1.2838   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.4072    3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.0777    4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.0974    3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.8764    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -1.8115    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.7137   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -1.6452    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.7075   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    2.0120   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.8568   -2.6272 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