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
    1.9854   -1.9978   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.7946   -0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.0109    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.4118    1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    1.2474    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    1.5974    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    2.7295   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.7144   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    1.0000   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.4909    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -1.3905    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -2.2288    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.7918   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -2.8644   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    2.0981    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    1.1022    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    3.3943   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    3.0506   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.8568    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -2.0191   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -2.0766    1.0620 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