Monomers

Diethyl itaconate

Identifiers

IUPAC name
diethyl 2-methylidenebutanedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h3-6H2,1-2H3
InchI Key
ZEFVHSWKYCYFFL-UHFFFAOYSA-N
SMILES
CCOC(=O)CC(=C)C(=O)OCC
Canonical SMILES
CCOC(=O)CC(=C)C(=O)OCC
Isomeric SMILES
CCOC(=O)CC(=C)C(=O)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.7894    0.8265   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -0.5388   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -0.9407   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -0.1881    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.8250    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.6983   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.0035    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.0946    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.5967   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -1.6446   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    0.0318    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -0.5159   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    0.3909    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.0597   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    1.5668    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753    0.8097   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.2934   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.5076    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -0.7863   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -1.7805    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.5361    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.5972    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.6164   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -1.5380    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.1930    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    1.0170    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.0864   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers