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
    3.9003   -0.3006   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.2037   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.7654    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.5294    1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.9281    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    0.1609   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    0.3589   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    1.2944    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -0.4031   -0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.1547   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.9206   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    0.3369   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -1.3483   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.0027    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.7152    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    0.4088    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.5402   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -1.0540   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.4349   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -0.5492   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.6666   -0.4320 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