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
    3.7564   -1.0235   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -0.5972   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.4303   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.0095   -1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    0.8348   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.2473   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.7046   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    1.6489   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    0.1326    0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    0.6279    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.8688    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -1.3221   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   -0.2430    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924   -1.9066    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.6393   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    0.5146    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.0108   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    1.6953    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -1.1456    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.5889    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.7784    0.1918 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