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
   -4.8275    0.1372   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -0.9818    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -0.5325    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.0776   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.0916   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.4005    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.2994    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.3046   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    0.1489    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.1099    1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.4516   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -0.0297    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    1.3833    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    0.0676   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.0973   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    0.1204   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -1.8283   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -1.3318    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    1.4985    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    0.2331    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.8222   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.7207   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -0.1530    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.7304   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    1.7005   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.4130   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    2.0450    0.8280 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