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
   -3.9170   -0.1798    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.0102    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.9792   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -2.0770   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -0.8241   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.2917    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    0.4014    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    1.4704    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -0.6468   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -0.4913   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    1.4457    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    0.8348   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -0.5327    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -0.8337   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -1.6625   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -1.3204    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    0.4606    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.5963   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    1.7309   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    1.2308    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    2.2674    0.8305 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