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
    4.1924    1.3292    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    1.3462    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    0.1166   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.0288   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    1.0011   -0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -1.2181   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -1.9216   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -3.1203    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.3538    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.0285    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.1206    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.3420    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    1.7042    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    2.1787    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    1.4520    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    0.3616    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    1.5576    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.1899   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.8555   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -0.8837   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -3.5769   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -3.6487    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    0.4013    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.3795    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    2.5195    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.7651   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    1.8137    0.2498 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