Monomers

Dimethyl citraconate

Identifiers

IUPAC name
dimethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InchI Key
WQEXBUQDXKPVHR-SNAWJCMRSA-N
SMILES
COC(=O)/C=C(/C(=O)OC)\C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C\C(=O)OC)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.4582    1.5569   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.3173   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.2238   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    1.3446    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.0626   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.3371   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.4399    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -0.9525    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.9237    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.7683    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -2.8238   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    2.4232   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.6574    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    1.6739   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.9277   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    1.3686    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    1.9621   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7625    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.9977    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -3.2953    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.1454   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers