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
    4.2922   -0.6068    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    0.4681    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.6946    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    1.0531    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    1.1552   -0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.3182    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    0.0946    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.0441    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.1846    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    1.3004    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -0.9191    0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -0.8041    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -0.3158   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -0.2609   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -1.5164    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.8771   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.4273    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    0.2132    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    1.8383   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.0793    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -1.9304    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.0964    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -0.0402    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.7299    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -1.1370   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343   -0.1268   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.5781   -1.4442 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