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
    4.7048   -0.8367   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608   -0.1548    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -0.3752    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.0573   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.4877   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -0.3102   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    0.9701    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    2.0867    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    1.0071    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    2.1024    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.0919    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.0181    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.3404   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062   -1.2287    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -1.7145   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -0.1668   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.9188    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -0.5585    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -0.6714   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -1.0340    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    3.0262    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.0419    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    0.3096    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    0.7254   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428   -1.6544    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.2877   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -2.1753   -0.1572 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