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
    4.5387   -0.4122   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090    0.8891   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.8787   -0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.0350    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.7978    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.0598    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -0.8552    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.7554    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.7142    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -1.4627    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.2223   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.3212   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    1.3961   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -0.7268   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -0.2060   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.2209   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    1.1659    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    1.6738   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.0485   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.1050    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.0101    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -2.3868    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494    0.4747    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -0.6588   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    1.0885   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    1.6096   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    2.3088   -0.5785 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