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
   -3.9939    0.5863   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    0.7607    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -0.2409    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.5214    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.1573   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.5905    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -1.6660   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -2.7964   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -0.5278   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -0.6146   -1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161    0.6411    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.7906    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    1.4497    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.1737   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.0547   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.4794   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.7186    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.7827    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.3280    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -2.5727    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -2.9051   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -3.6490   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    2.5652    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    2.1235   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    2.1545    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.5277   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397    0.4055    0.6767 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