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
    4.3185    0.4968    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.5036   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.1120    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -0.2420    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.1072   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.2614   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.2511   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.1195   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -0.6226   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -0.6218   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.6984    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.2699    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    0.2271   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    1.4655    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.4196   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -0.9576   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.2601   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273    0.4107   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -0.9057    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.1431    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.5803    1.5955 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