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
    4.3210    0.3771    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.9839    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    0.1438    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -1.0776   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.6500    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -0.1264    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    0.4297    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    1.6510    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.4369   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143    0.0791    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -1.5881   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    0.4366   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.9672    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.6999    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.7161    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    0.2269   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    1.0482    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -0.6196    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.8430   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -2.0582   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -2.0602    0.6903 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