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
    4.0464    1.0738    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -0.0271    0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.1728    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    1.3337   -0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.9177    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.8773    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.2320   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    1.4244   -0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    0.0199   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    1.0814   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -2.2222    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    0.9931   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.0602    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.0421    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.9367    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    1.7346    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.7321   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.7041   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -2.8553    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.0480    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -2.7198   -0.6278 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