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
   -4.9500   -0.3450    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    0.2596    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    0.3387    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.8878   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.2875   -1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.0324    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -0.0781   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.0411   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.0722   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.8431    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -1.0698   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.0003   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.2696   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.7764    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.0682    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    0.4528    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.3165    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.2701   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.1422    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    1.9654   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.8190   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.0536   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -1.0779    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -1.8926   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.7342    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    1.0117   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.0227   -1.6562 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