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
   -5.1281    0.6567    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    0.0076    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.2857    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -0.1715   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.8379   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    0.2028    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -0.2498   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.9606   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    0.1707   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.8514    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -0.1654   -0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    0.2017   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.3168    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    1.7205    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.1824    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.5574    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.0603    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.5179   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.0657    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    1.3409    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -1.3238   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -1.2122   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    1.2737   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.2569   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    0.4994    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.2061    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.6415    1.0597 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