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
   -4.9339    0.8563    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    0.5025    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -0.0170   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.4018    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -0.3007    1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.9363   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.3028   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.5293   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.2992   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.9118    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.5654    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.4014    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.5334    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    1.8590    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    0.8900   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    0.1254    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -0.2532    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    1.4170    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -1.8383   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -0.2367   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -3.2727   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.8043   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.1242    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    0.7376    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    1.7226   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    1.4581   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    2.4666    0.5030 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