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
    5.3779   -0.7277   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    0.1404   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -0.3828    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.3418   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    1.3971   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -0.1450    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.6258   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.7299   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    0.0612    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -1.0183    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    0.7124    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.2097    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297   -1.1349   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -0.0680    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -1.3763   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.3722    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    1.1770   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    0.2656   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3752    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.1936   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    2.2150   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    2.2578   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    0.9926    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.1575    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -1.9327    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184   -1.1796   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -1.3777   -0.9484 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