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
    3.7548    2.9956    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    1.7368    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    1.3168    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    0.1597   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.4590   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.2236   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -1.4405   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -2.2726   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -1.7505   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.7497   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.9362    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -1.1988    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -0.1459    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    3.8862    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    3.0592    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.1277    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    0.9071    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.9033   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -0.2996    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    0.6477   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -2.1907   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -3.1472   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -2.2300    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -1.1511   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    0.2791    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    0.6871    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239   -0.5111    2.3970 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