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
   -4.8867    0.3552    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.4344    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.1170    0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.3925   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    1.3871   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.3128   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.0617   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.8937    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -0.5258   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.3344   -1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.2270   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -0.8138   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.3699    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268    1.3405    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -0.1277   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.3034    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    1.5029    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.1832    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.3883   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.0616   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.3229    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    1.1508    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.4827   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.9207   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.2789   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.1751    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -1.2508    0.8516 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