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
   -4.3107    0.0679    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -0.9835    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -0.4328   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    0.4173   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.7631    0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    0.9593   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    0.2085   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -0.3564   -2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.0730   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.6136    0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -0.6403   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -0.7757    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.5454    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -0.4162    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.8599    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    0.4904    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148   -1.6431    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -1.6185   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    2.0052   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    1.0819   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -0.9045   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.2709   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.3548    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -1.3865    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.4700    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    0.8269    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    1.4006    0.9521 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