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
   -5.2040    0.9518    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -0.1348    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    0.4240   -0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -0.4089   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -1.6498   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    0.1193   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.4725   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -1.2532    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.2077   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.5459   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -0.7219    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.5006    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.9412    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938    0.6358   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    1.8731   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    1.2118    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -0.7511   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -0.7435    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    1.2276   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.0405   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -1.6663    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.4954    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -0.8744   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -1.0690    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    1.6213   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0309   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.3258    1.1814 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