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
    4.0264    0.8691    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    1.0394    0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    0.0614    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -1.0833    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.3368    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -0.6111   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.3038   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -1.1937   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.9572   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427    1.2226   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -1.9986   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.7662    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.0103    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    0.8601   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    1.3168    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.1320    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    0.3641    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.3493   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -1.9486   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -2.5056    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -2.6199   -0.8330 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