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
   -4.6173    0.3398    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.7495   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.9055   -0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.1841   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.2493   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.1292   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -0.9149    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.1595    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -0.5054    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.3481    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    0.7612    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    1.1265    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.2858   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394    0.7675    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    0.6955    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.7617    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    1.7469   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627    0.0517   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.4450   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.0748    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -2.6125    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -2.8064    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    2.1824    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.9368    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.2310   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -0.7056   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    0.8187   -0.6494 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