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
    3.1893    2.0030   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    0.7303   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.3360   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -0.3023    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.7338    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.4614    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.0995    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -3.3457   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.4079   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -1.9906   -1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.1150    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.5633   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    1.9507    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    2.0463    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    2.9074   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    2.1011    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.4071   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.9837   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -1.1333    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -2.2070    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -3.8833   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -3.8506   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    0.0884   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    0.7296   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    2.6155   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.8312    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.4411    0.0359 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