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
    5.2249   -0.7909   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    0.2983   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.2850   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.4531    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.6897    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -0.2002    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    0.4527    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.2728    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.5354    0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    0.3173    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.3887    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -1.0903   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.9122    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -0.5418   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.9146   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -1.7578   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.0431   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    0.7322    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -1.2880   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   -1.1661    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.3232    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.9741   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -0.4157   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -1.5211   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    2.1521    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    2.2992    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    2.4693   -0.2890 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