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
    4.6056    0.5674   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.9678    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.4708    0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -0.8683    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -1.7018    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -1.3125    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.5318    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -1.1085   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -2.3426   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.2903   -0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -0.7361   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    0.5315   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.9437    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -0.3721   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    1.3717   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    0.4056   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.5699    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    2.0648    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -2.3983    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -1.3584    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -1.3069   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    1.0966    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989    0.3073   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    1.1273   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    1.4444    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    1.1630    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.2957   -0.5541 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