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
   -4.7466   -0.4162    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.9139    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    1.1502    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.3390    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.6663    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.6155    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -0.1458    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.2368   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    1.2663   -0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.5134    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -0.1149   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.0410   -1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -1.3527    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.8135   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -0.2849   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -1.0786    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444    1.7306    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    1.0053    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    1.5120   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.9263    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -0.7382    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.8803   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    0.9410   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.2101   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.8662    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -2.0415    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -1.0591    2.2064 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