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
   -4.4722   -1.0910    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    0.0986    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    0.1626    1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.2474    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.2555   -1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    0.3147    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    0.3991   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    0.4237   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    0.4673   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    0.5423   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.4507    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    0.5177    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -0.6021    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.8963   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -1.2264    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.0324    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.0226    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    0.9913    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    1.2271    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -0.5573    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    0.3850   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    0.4920   -2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.4673    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    0.6167    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -1.6018    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -0.5614    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -0.4676   -0.7364 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