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
   -4.5729    0.9943    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.5799   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.5088   -0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.3213    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -1.0347    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.4626    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.0955   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    0.2859   -1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -0.1644   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    0.1268   -1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -0.5597    0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.6402    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.6722    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.0993    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    1.5141    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    1.7106    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -0.3392   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.3880   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.5138    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    0.1551    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    0.5462   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.3861   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -1.4775    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -0.9306    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    1.0643    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    1.4631    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.5210    0.2942 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