Monomers

Diethyl citraconate

Identifiers

IUPAC name
diethyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6-
InchI Key
YPTLFOZCUOHVFO-SREVYHEPSA-N
SMILES
CCOC(=O)/C=C(\C(=O)OCC)/C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(/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
    4.7238    0.3699   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.1886    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.2201    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.1155    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -0.7770   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    0.2998    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -0.0203   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.3950    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.0651    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    0.0790   -0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.4661   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -0.0936    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -0.7988   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    1.2363   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -0.4121   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.6823   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -1.2730    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    0.2783    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.8889    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    1.5695   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    0.1369   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.4919    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -1.1865    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -0.0120    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.9942   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -1.8295   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -0.2934   -2.1184 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  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  7 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
 11 20  1  0
 11 21  1  0
 12 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