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
    5.0632    1.6069    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    0.4474   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.6877   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -0.2160   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -1.2271   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.0931    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -0.8346   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -1.9632   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -0.4123    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.6572    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -1.1819    0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968   -0.7515    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    0.5688    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    1.7331    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    2.5295   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.4110   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.5077   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.4581   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    0.2058    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.1145   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.5596   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -2.4059   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -1.5154    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.6438    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    0.3954   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165    1.2640    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    1.0466   -0.4210 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