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
   -2.9785    1.8087    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.3129    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.3396    0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -1.7146    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -2.3569   -0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -2.4512    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -1.6151    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.8036    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -0.5558   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -0.3075   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.2234    0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    1.2549   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    1.9166   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.0296    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    2.1154   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    2.3102    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    0.2156   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.0222    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -3.2793    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.9510   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.2074    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -2.5754    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.7379   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    1.9661   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    2.8499    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    1.2691    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    2.1695   -1.0435 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