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
   -3.5490    1.2783    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    0.1071    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.1530    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.3075    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -1.0939    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.3061   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -0.3298   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.6999   -0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.0357   -0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    1.9601   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -2.7485   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.3088    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    2.2013    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    1.2970    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -2.0351    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.5332   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    2.7796    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.4685   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.8054    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -3.4362    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.9753   -1.2786 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