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
   -4.7810    0.1143   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -1.0908   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.6682    0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.3905    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -2.6030    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -0.8292    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -0.5171   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -0.7915   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    0.0844    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.3645    1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.3575   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.9329   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    2.2926   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   -0.0914    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231    1.0304    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    0.2462   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -1.4149   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -1.9136    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    0.1141    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.5952    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -0.5804   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.2359   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.2552   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    1.0111   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    2.6321   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.0109   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    2.2756    0.9393 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