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
    4.2802    0.0563    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -0.2285    1.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.0365    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.5085   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.2276    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    0.0050   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -0.2841    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -0.7531    1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.0334   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.2836   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.5662   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998   -0.4843    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    1.1528    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -0.3741   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -0.6364    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    0.3183    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -1.3642    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.0399   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    1.5347   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.6710   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.1402   -2.0395 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