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
   -3.7905   -0.8093    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.5152    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.1585    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.4765    2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.5008    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.1740    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.5378    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.1494    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.2207   -0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.5745   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.5533   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.6228   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.8886    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -0.2555    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    1.0247    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.9670    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.3629   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   -0.2981   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -0.7393   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -1.5560   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.0912   -1.4566 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