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
    4.0822    1.4174    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -0.0540    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -0.5233   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.3449   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    0.2224    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.8071   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -0.7133   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.1386   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.4033    1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.1300   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    0.4346    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    0.2591    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -1.2915   -2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    1.9759    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.8437    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.6295    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -0.5686    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.3110    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.3031   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    1.5197    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.0387    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    0.2674    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.1415   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.6447   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.2367   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.5027   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.5061   -3.0847 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