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
    4.8042    0.2377   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.9239    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -0.5180    0.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    0.1226    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.3360   -1.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.5941    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -0.2043    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -1.2296   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    0.1444    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    1.1203    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -0.5784   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   -0.2979   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    1.0886   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.1511   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    0.4946    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    0.0390   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -1.4444    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -1.7100   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    0.4745    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.6694    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -1.4816   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -1.8063   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.3475    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -1.0669   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.6342   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877    0.9122   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290    1.5904    0.1249 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