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
   -3.8512    0.0966   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.0407    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.8006   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.6943   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    0.7006   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.2282    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -0.2887    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -1.1586    0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    0.5920   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    0.4568   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.2007    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    0.7046    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.5182   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.9182    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.3777   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.1369   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -0.6033   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    0.7182    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -0.6298    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.8525    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -1.8756    1.4279 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