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
    4.0117    0.7873   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    1.3762    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    0.4014    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -0.7004    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -0.8080    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.7661    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.5275   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -2.4146   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.3427    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    0.5027    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.1227   -0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    1.0139   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    1.1773    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    0.8944    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3489   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -0.2864   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    2.1570   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.8031    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -2.7118    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8547    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -3.3141   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -2.2957   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    0.9161   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    1.9066   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    2.2594    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    0.6055    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.9952    1.2427 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