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
   -5.0534   -0.3763   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    0.3121   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -0.3826    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222    0.1252    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.1914    1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -0.5125    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.0907    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    1.1010   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -0.4549    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -1.4208    1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.0804   -0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -0.4885   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    0.2417   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933    0.0013   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.0223   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -1.4744   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    0.2646    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    1.3593   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.6016    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -0.4077    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.5223   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.5115   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -0.4142    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.5450   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    1.3342   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.0673   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.0122   -2.0897 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