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
   -4.7432   -0.0908   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.5293    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    0.0715    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    0.3256    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    0.9669   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.1408    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.0666   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.4573    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -1.0923    1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.2797   -0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.7563   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -0.2231    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.8138   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -1.1847   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695   -0.0531   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    0.4146   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.6395    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    0.1687    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -0.6981    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -0.4053   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -1.8751   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -0.2211    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -0.8342    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    0.8377    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.8474   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.2738   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    0.8095   -2.0407 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