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
    3.8609   -0.4706    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.0842   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.2120    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -0.1710    1.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    0.7867   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.8672   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.0277   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -0.3210   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -1.4449   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.2326    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -1.3747    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.4199    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    0.1736    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.7263    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    1.7628   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.1560   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    2.1357   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.9613   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -1.2116    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -1.5435    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -2.2511    0.1662 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