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
   -4.1815    1.0398    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    1.3350   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.5475   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -0.8203   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -1.2963   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -1.7146   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -1.4471   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.1531   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    0.9376   -0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.0346   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    1.2407    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    1.0919    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -2.6413   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    0.9881    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    1.8519    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    0.1022    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    2.4016   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.2815   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -2.8002   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    1.8633   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.7756    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.0483   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    0.1623    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    1.9663    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -2.3592    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -2.9078   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -3.4588    0.1861 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