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
    4.3380   -0.1399   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.5527    0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -0.1378   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.3244   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.5300    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -0.0503   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    0.6878    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    1.9008    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    0.1074   -0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    0.8981    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.4424   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -0.8331   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -0.6559    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    0.6432   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.5598    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    1.9519    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922    0.7328    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    0.5445   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.7417   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.6099   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -2.1736    0.1462 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