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
    4.5787   -0.2019   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    0.9985    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.4273    0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.4899    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.5988    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    0.8610    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.1499    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.3428    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.1732    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    1.3038   -0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -0.7297    0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.5298    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -0.2103   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    0.0983   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.4152   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -1.0886    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    0.6605    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    1.8106    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.8172    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    1.1488   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -2.0013    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.8321    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7739   -1.4660    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    0.2877    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -0.5130   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -0.8515   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    0.8540   -1.4686 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