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
    4.5029    0.7697   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.8371    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.0332    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    0.0461   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.9180   -1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -0.8681   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.0790    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -1.5399    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -0.7763    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -0.9620    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.2895   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.0080   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    1.0504    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    1.1097   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.4092    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.2907   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.5022    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.8877    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -1.8688   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.5895   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -1.6941    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.7601    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    0.2433   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.9646   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    1.1905    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293    0.7471    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    2.0129   -0.4867 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