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
    3.2396   -1.2749    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -0.6277    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.7001    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    1.3097    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    1.4253   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    1.0521   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.2680   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.3047    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.4681   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -1.7713   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    2.1178   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -2.0401    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.7801   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.4887    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.5369   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.5552   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -1.9913   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.7459    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    2.6807    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    2.8398   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    1.6537   -1.1267 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