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
   -4.3634    0.3540   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.8966   -0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.0651   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -1.1531   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816    0.6283   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -0.0892    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    0.5264    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    1.7816   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -0.1811    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.4296    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.5499    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -0.2251   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    1.2269   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -0.2221    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    1.7105   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    1.0476    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -0.4193    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    0.9805   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -1.8342    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.0158    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -1.9573   -0.7154 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