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
    4.5275   -0.0101    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    1.2274    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.1699    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    0.1639   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -0.6529   -0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    0.1302   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.9480   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.8953   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.9730   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -1.8549   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.0178   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.0620    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    1.1260    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.8254    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.2784    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    0.2765    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    2.0916    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    1.4398   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    1.1279   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.1139    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -2.0901   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -2.6342   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -0.9894    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    0.0851   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    1.2852    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    0.9405    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    2.0534    0.3219 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