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
    4.2217    0.3709    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    0.3587    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.3996    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1880   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.7810   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.9802   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.3550   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.0712   -2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -0.0274   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.2771    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    0.5675   -0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.8716    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -0.3605    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    1.3135    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -0.5262    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.3195    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.0906    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.4199    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -1.9995   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -1.1757   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.3135   -3.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.3916   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    1.6044    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    1.3965   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.2109    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -0.6497    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.1392    2.2128 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