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
   -4.7795   -1.3004    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.1927   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -0.1377    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.2129   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.4398   -1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.3410    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    1.5563   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    2.7082   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.4597   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -0.6519    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    0.6012   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.4626   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.8884    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -2.0388    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -0.3092    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236   -1.5285   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.0579   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -2.1779   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    0.9999    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    2.2553    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    3.5276   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    2.8615   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -0.0549   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -1.3407   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2100    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220   -0.0042    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -1.7280    0.8594 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