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
   -5.0804    1.0373    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.1690    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    0.1691    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -0.7472    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -1.8855   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.3049    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.6150   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -1.1809   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.2875    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.2396    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -0.5431   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -0.2398   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    1.2416   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.7102   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    1.5968    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292    0.7661    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -0.9492    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -0.5655   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    0.8105    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.7137    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.4067   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -1.4225   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -0.4334   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -0.8905    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.6022    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.3847    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    1.7964   -1.0032 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