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
    4.8691    0.5695   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.6044   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.3419   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -0.4424   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.2979    0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -1.4102   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.3595    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -2.4245    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.1459    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    0.8630   -0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.0520    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    1.1745    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    1.1983    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    1.0834   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.4718   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087    1.1678   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.6267   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.2977    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -2.4678   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -1.2078   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -3.3618    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -2.3793    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    1.9935    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    1.4524    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    2.2508    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    0.6138    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835    0.8716    1.3786 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