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
    2.4841    1.8957   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    0.9227   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.3791   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -0.6924    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.3847   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.5752   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -2.7688    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.4924    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -0.7357    0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.7939   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    1.8324    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    2.4527   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    2.5312    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    1.3227    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.0986   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -2.3535   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -2.9659    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -3.5605    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    2.5164   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    2.3368    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    1.4024    0.0574 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