Monomers

Dimethyl citraconate

Identifiers

IUPAC name
dimethyl (E)-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-SNAWJCMRSA-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
   -3.7914    0.6176    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    0.3603    0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.9292   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.8384   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.2086   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.2546   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.6198   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.8097   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    0.3328   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -0.0426   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    1.1570    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -0.1704   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    1.5861   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.7599    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -2.2434   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   -0.9165   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.2506    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.7996   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.2740    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    1.7807    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.6159   -0.5940 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