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
   -2.6070    1.2805    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    0.3967   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -0.4725    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.4557    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -1.4497    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.4319   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -2.5133   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.2582   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.2573   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.8874    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.0964   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    0.8924    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.3566   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    2.2428    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -1.1509    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -2.4383    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -3.4010   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -2.5905   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    2.8228   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.9779   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.4654    0.6212 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