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
   -3.9508    0.2570   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.3478   -1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.0400   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -0.3083    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.1169   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.1690    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.0724    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.3528    1.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.3228   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.3882   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.5891    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -0.6356   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834    1.1576   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    0.0803   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    0.4224   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    0.0344   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -0.3023    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    1.4424   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.1958    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -1.5623    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -0.8137    2.6806 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