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
   -4.8164   -0.8171   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.0091   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.0532   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    0.7474    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    1.3071    1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    0.8103   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.1843    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.9452    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.2851   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    0.4490   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -1.2052    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.2951    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    0.0281    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -0.1871   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -1.1917   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -1.7009   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336    1.0193   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -0.4241    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.6244   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    1.8520   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.8888    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -1.6773    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -1.5347   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -2.0636    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.1124    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.7379   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.5630    1.2673 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