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
    5.0451    0.0822   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -0.8424    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -0.3047   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -0.8536    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.9149    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -0.2361    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -0.7212    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.0598    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -0.5257    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    1.1100   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    1.7249   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    2.0789    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -1.9737    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315   -0.3039   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    1.0916   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    0.2918    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.9593    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -1.8441   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.6925   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.9894   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    2.6432   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    1.6814    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    3.2001    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    1.7745    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.8117    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -2.2091    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -2.8002    0.6017 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