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
   -3.0811    1.5429    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.1653    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.8456    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -0.9657    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -0.1257    1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -2.0192   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -1.3919   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -1.4728   -2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -0.6930    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.6086    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -0.0972   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.5835    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.6833    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    1.6244   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    2.2635    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.7790    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -0.0121    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    0.0665    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -2.5302   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.7791    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -1.0232   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.9840   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.0715   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.1467    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.5660    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    1.6538    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.6953    0.6687 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