Monomers

Citraconic acid, dimethyl ester

Identifiers

IUPAC name
dimethyl (Z)-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-PLNGDYQASA-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
   -3.4576    0.3188   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.4059   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.1705   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.6499   -1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.8593    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.7493    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.0585    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.0294    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    0.9399   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.6606   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -1.6428    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    1.4027   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.0253   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    0.1878   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -1.5675    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    1.7917   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    1.1714   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    2.6888   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -2.4051    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.9493    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -2.0656    1.8472 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