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
    3.8291   -0.6497    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -0.3249   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9407   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.8751   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    1.1724   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.2548   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    0.6116   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.7974   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -0.3392    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    0.0434    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.1452    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -1.6738    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.0757    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.6752   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    2.1995   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.8980    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.8444    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    0.4050   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.8119    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.6024   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.2067    1.1731 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