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
   -4.7562   -0.2366    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    0.2444   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.8371   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.0901   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -1.0923   -0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.7105   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.0509   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.7248   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    1.9080   -0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.0452   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    0.7453   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.1764    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -1.3870    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -1.2986    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.3463    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -0.1125    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -0.5623   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    1.0503   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    1.7551   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.2212   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    1.5505    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -1.0791    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -0.5081   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.3083    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.7231    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -1.4547    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -1.9573   -0.7603 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