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
    4.7030   -0.7809    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.4651    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -0.7334    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.0455    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    0.7691   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -0.3630    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    0.3124   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    1.2158   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.0942   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.9460    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    0.4726   -1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    0.1589   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    0.4329    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.0678   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   -1.6813    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949   -1.0374   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -1.1146    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.5821    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -1.4847    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -0.2444    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    1.6233   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.5831   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    0.7576   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.9034   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849    0.9243    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -0.4813    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.1572    0.7938 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