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
   -4.3278   -1.0158   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    0.3049   -1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    0.2709   -1.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0843   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -0.0434    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.0375   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.1396    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -0.1847    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -0.3523    1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -0.0422   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.0921   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    1.0386    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -0.3027    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.8223   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -1.7407   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -1.4963   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.5412   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    1.1459   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    0.1524   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -1.0414    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    0.0110   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.6318    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.7276    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    1.6372    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -1.2226    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    0.5922    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.4335    2.8123 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