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
   -4.5345    0.3959   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -0.3222    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -0.1157    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.5342   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.0730   -1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -0.2691    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.6625   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -1.2514   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.3921   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.7157   -0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.2291    0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4791    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    1.3547    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.8337   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -0.3187   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    1.2572   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -1.4211    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    0.0665    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.6346    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    0.8583    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.5155   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.5348   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.4832    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    0.9483    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    0.9104    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    1.5761   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    2.3347    0.8320 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