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
   -3.7358    0.2906   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.2041   -0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.1544    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.3869    1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -0.2822    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.0673    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -0.2185    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.5475    2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.0022    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.1528    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    0.3231   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -0.0379   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    1.3112   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -0.4813   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.5715    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.0101    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -0.3014   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    0.7768    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -0.4671   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    0.4660   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    1.3050   -1.0805 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