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
   -4.1575    0.3669    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.7542    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -0.1177    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -1.3133   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.2555    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -0.5660   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.0832   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.8579   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    1.2499    0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.7488    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.9965   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.6364   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033    1.1209   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.4203    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    1.3171    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    2.8321    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.4914    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.2262   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -2.1468   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.5468   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -2.5189    0.3967 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