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
    4.7169    0.1265   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.3016   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -1.3343    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.5416   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.1106   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.5304    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.3058   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.0472   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    0.3174    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -0.3922    1.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    1.0602   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    1.0948    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -0.2757    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    0.6436    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    0.1200    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    0.6213   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.9886    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596   -1.6118   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -1.6183    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.1902    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.6360   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    1.1778   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    1.4110    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    1.8523   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510   -0.8179    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.8209   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090   -0.1014    0.2126 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