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
    4.4431    0.4249   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.9022   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -0.9713   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.7063    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -0.3964    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -0.7596    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    0.2603   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    1.1081   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.2846   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    1.1365   -0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -0.6121    0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -0.5908    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.7108    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    1.1257   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.9700   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    0.2851    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.6985   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.0995   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -1.7538    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -0.6412    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.0671   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    1.8644   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -0.8369   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -1.3976    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    1.3056    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485    0.5035    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    1.3196    0.3432 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