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
    4.1318   -0.5565    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    0.5566    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.9197    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    0.0541   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -1.1232   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    0.4388   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.0512   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.5510    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    0.3607   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    0.9505   -1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.0082    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.3143    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -0.3477   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.1311    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -1.2458    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -1.2203    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    1.4535    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    0.3154   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    1.5566   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.0161   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.8002    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.8388    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    0.0509    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    1.4362   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    0.3239   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -0.7193   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -1.2406   -1.4663 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