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
    4.4404    0.5529    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.2979    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    1.3007    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.0698    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -0.9201    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    0.1093   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.1663   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -2.3283   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -1.1817   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -2.2667   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -0.0184   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.0751   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    1.2722   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077    0.9424    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -0.5333    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.6317    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    0.7954   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    2.3335    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.5982    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.8293   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -3.2417   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -2.5028   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -0.6555    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -0.6155   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    1.9563   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807    1.1304   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    1.6855    0.8063 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