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
    4.6651    0.5593    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -0.6265   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -0.9070    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.0767    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.1727   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.0801    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -0.1998   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.1801   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -0.3385   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4345   -1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -0.3714    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.5039    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168    0.6699    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    1.4831   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    0.7658    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121    0.3114    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.3994   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -1.5009   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -0.9947    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    0.7805    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.2657   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.0817   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.4259    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -0.5304    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    0.5017   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    0.9252    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    1.5943    0.7333 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