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
    4.1654    0.3193    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.3770    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.0209   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.3683   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.0890    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -0.2312   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -0.1324   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -0.4332   -0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.3080    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.4036    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.7028   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.3139    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    0.1726   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -0.4881    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.4301    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.4701    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    1.3634    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    0.4994    2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -0.9016   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.0703   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.6397   -1.8591 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