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
   -4.0171    0.7179    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.8116    0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    0.1076    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -0.5546   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    0.1744    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -0.4654   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -0.3808   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -1.0169   -1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    0.3684    0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.4331    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -1.2820   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787    0.7011   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.5182    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -0.2781    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    0.7622    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    1.4927    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.1424    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -0.1182    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -2.1036   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -0.6365   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.7703   -2.1147 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