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
    4.4119    0.9481    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    1.6230   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.3487   -0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    0.0283   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -0.8391   -0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.0749   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -1.3834   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -2.5173   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.3953   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -2.4919   -0.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -0.2575   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521   -0.2866   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.1099   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    1.7097    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.4208    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    0.2699    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    1.3540   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.7225   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    0.3443    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    0.6732   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -3.4492   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.5933   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.8836    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -0.7287   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    1.0235   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.5550    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    1.7700   -0.9801 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