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
    4.7797   -0.4916    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -1.2140   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -1.2014    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    0.0078    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    1.0672    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.1296    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    0.3906   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.4766   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    0.5508    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    0.4738    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.7913   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    0.9428   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -0.2890    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    0.5613    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.6373    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -0.9815    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -0.7233   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -2.2554   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.0459    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -0.7417    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.6630   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    0.3593   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    1.8110    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    1.0560   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368   -0.2936    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776   -0.2708    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396   -1.2275   -0.0242 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