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
   -3.8267   -1.0765    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    0.0238    1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -0.1799    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -1.3609    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.9126    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    0.9006    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.2120   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -1.3881   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.0393   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.1447   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    2.2546   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -1.0716    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.9488    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -2.0302    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.9440    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -1.9748   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -1.4919   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -0.8189   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    2.2050   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    2.9872   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    2.5098    0.8686 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