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
    3.4676    1.0646    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.5242    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -0.7359    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -1.3868    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -1.3935    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.9849    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    0.2807   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.1782   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    0.5679   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    1.8010   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.9715    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.2777   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9988    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.3489    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.4330    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    1.9111   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    1.7717   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    2.6452   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.7209    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -2.3585   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.3850    0.9481 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