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
   -4.6865   -1.1125    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.7936    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -1.0509    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -0.8530   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -0.4318    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -1.1311   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.8564   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -1.8530   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    0.4716   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    1.4284   -0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    0.7809   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    2.0870   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    2.5430    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -0.9357   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -2.1773    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -0.4767    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.4019    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.2659    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.5392   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -2.2071   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.6535   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -2.8521   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.9835   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    2.7948   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6755    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    3.3463    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.9491    0.9086 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