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
    3.8864   -0.2399    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.0848    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.0778   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    2.0320   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    1.2266   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.2648   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    0.4809   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.5577   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -0.5387    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -0.4697   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.0234    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.6971   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.5684    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -1.0032   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    2.1726   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -1.3218   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.4778   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -0.6741    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -0.8346    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -1.6803    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -1.5485   -0.4675 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