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
    4.6851   -0.3967   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -0.4692   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   -0.7583   -1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.0991   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.0974   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -0.3060   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    0.5396    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    1.6405    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.1066    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -0.9501   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    0.8594    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    0.5014    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -0.8359    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -1.0854   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    0.6242   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.6960    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    0.5256   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -1.1950   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -0.5609   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -1.3025   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    2.2081    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    2.0608    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.2866    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    0.5663   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740   -0.8603    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -1.5956    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -1.1039    2.2861 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