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
    4.5911    0.8864   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -0.3946   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.3178   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.4200    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -2.4757    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -1.4380    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -0.3854   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -0.4894   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.5421    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.6209   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.6160   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689    0.2954    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.8942   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.7042   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    1.2534    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    0.7361   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -1.2210   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -0.6205    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -2.3507    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443    1.5490   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.2085   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108    0.6827    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.8025    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    0.8108    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.6372   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    1.2173    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.7625   -1.3570 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