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
    3.8320    0.3773    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.3851    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.7799    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -1.7923    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.7954    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    0.2525    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    0.1651    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.1542    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.0264    0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -1.1578    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    1.5474   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -0.3648   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.2217    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.3864   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -1.7270    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -0.2910    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -1.3339   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -2.0525    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    1.5206   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    1.9760    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    2.3347   -0.3231 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