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
    4.3806    0.1692   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    0.6797   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.0411    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -1.0037    0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.6205   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    0.0487    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    0.6657   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    1.7260   -1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    0.0947   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    0.7179   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -1.2064    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875   -0.3847    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    1.0432    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -0.4796   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.5396   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    1.5526    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001   -0.0366   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    1.0481   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.0587    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -1.0774    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -1.5200    1.0102 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