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
    4.7594    0.2266    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -0.0398   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    0.2205   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -0.5026    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -1.4470    1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -0.1205    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.4687    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -1.0498   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -0.1513    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    0.3959    1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -0.4487   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -0.1525   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    1.3252   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036    0.2799   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    1.2393    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -0.5183    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    0.6995   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.0709   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    0.9643    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.6459    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.3259   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -1.2934   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -0.6947    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -0.4663   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.9201   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    1.5534   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    1.5716    1.0796 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