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
    3.8237   -0.5497    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -0.3711    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.9994   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -1.7284   -1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -0.8384   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.0874   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    0.0483   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -0.5542   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    0.8329    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    0.9756    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    0.6404    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -0.6287   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    0.3871    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   -1.4381    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.3477   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.9044    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    0.1951   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.9820   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -0.0468    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    1.2322    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    1.3919    0.6196 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