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
   -2.1824    2.8599   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    1.7721    0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    0.6734    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    0.6771   -0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.4077    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -1.5245    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -2.7185    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -1.3328    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -2.3205   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.1018    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -0.0024   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    3.8114    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    3.0320   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    2.6246   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.0225    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.7230    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -3.5391    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -2.9253    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -0.0976    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.7671   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.9872   -1.0395 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