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
    4.4426    0.4996   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -0.5621   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -0.4066    0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.2103    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -2.1308    1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -1.0421    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -0.1061    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -0.0235    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.8146    1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    0.9444   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.0053    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.2602   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.8233   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.3737   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.1353   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    0.7928   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.3430    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -1.5506   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -1.7389    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604    1.2319    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    1.8489   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    0.0033   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -0.6370   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -1.0289    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.4384    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    0.2386   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.5193   -0.9035 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