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
    3.9435    1.4266    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    1.4052    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    0.3495   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -0.6331   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.2970    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.6754   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -0.6047    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.5382   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.5117    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    0.5523    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.8901   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    2.4762    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.1261   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    0.8179    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    1.1840    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    0.0550    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    1.6182    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.1066    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.5631   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -2.6199   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -2.4019   -0.2457 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