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
    3.8887    0.1775   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -0.0477   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.0078   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    2.1556   -0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.8157   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -0.3579   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.4694   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -1.5840   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.6533   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    0.6153   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -1.5844   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -0.6719    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.2514   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.1462    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    1.7477   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547    1.3821    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    0.8809   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -0.3467   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -2.5030   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -1.6232   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -1.6455    0.6238 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