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
   -3.9470   -0.6043    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -0.6370   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.4088   -1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.5744   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.2618    0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    1.6963   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    1.6259    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    2.6468    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    0.4670    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.4129    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.6393   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.7419   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -1.4131   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395   -1.1193    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    0.4287    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437   -1.2048    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.6418   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967   -0.5208   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    1.6113   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    2.6484   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    3.5392    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    2.5986    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.5349   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -2.1473    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -2.3781   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -0.7001   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.1138    0.5181 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