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
    3.4306    1.7109    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.4380    0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.2795    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.3162   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.9993    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.3244    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.4936   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.0268   -0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.8599   -0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    1.6151   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -2.8064    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    2.5077   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    1.6828   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    1.9257    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -1.8325    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.0959    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    1.0000   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    2.4405   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -3.0792   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -3.3877   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.9221    1.4410 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