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
   -3.8511    0.2742   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    0.1024   -0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.5621    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.1180    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    0.4096    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.1593   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.2890   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -0.8321   -1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.1863    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.0564    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -0.6918   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -0.6255   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    0.5765    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.1436   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    0.7836    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.9366    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.8625    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    0.0235    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -1.1447   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.4983   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.0786   -1.9996 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