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
    4.6225    1.4747    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    1.3444    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.1486   -0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.3159    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.3802    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.5716   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.7364   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.7822    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -0.7350   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.2927   -1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.8770   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0466   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.4265    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    1.3023    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    0.7187   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    2.4818   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    1.3264    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    2.2390    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -1.5394   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -2.4339   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -2.8975    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.5277    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -0.3062   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    0.1340   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.9568   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    2.0173   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    1.4329    1.2198 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