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
    4.0923    0.7213   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.9247   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -0.0503   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.1932   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.2643    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.6167   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.2558    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.0675    0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.0496    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.3969    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -2.0080   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    1.1828   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875   -0.3594   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    1.1939    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    1.2747    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    2.4385    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    1.4300   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.7478    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -2.5916   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -2.4339    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -2.0482   -1.4998 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