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
    4.6433    0.0703    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -0.9242    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.8467    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.2297    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.2599    1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    0.4405    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.6495    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -1.8171    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.4025    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.3046   -0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    0.8249    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.1248    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.9624   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.4150   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197    0.4593    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.9577   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.8417    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -1.9568    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.3811    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.6678    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -2.1138    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -2.5839   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    0.4743    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383    2.1947    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -0.1007   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    1.3905   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    1.5187   -1.6114 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