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
   -4.7440   -0.2782   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    0.5196   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.1229   -1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    0.2410   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    0.7163    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -0.1685   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -0.0450    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.4442   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -0.9132   -1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.3157    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.6978    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.1063   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.5047    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -0.4158   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    0.3032    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -1.2588   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504    0.3157   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.5972   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.5747   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -1.7847    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.4537    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.6757   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403   -0.6004   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.8113   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    1.5712    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.5794    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -0.1139    1.9788 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