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
    4.8531    0.5044    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.5720   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3938    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7154   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    1.5841   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    0.8637    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -0.1126   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -0.9799   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -0.1063    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.7433    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -1.0530   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -0.9745    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176    0.3717   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    0.1109    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    0.7628   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    1.4137    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -1.5487    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -0.6571   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    1.8736    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    0.8609    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -1.6895   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.9997   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -1.0302    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -1.7874   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    1.1182    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    0.2435   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    0.7387   -1.0071 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