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
    5.2446    0.9200   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -0.1880    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.3942   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -0.3854   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -1.5783    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    0.2145   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -0.4493   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    0.1774   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    1.3714   -0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -0.5401   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    0.0426   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    1.2240    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.8746    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.6568    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.3978   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    0.5181   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.0123   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097   -0.5648    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    1.2551   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037   -0.7378   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.3286   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.1718    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    2.1448   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6204    1.1951    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -1.9720    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -2.4393   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.2702    0.3811 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