Monomers

1-O-methyl 4-O-propyl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-6-12-8(10)5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4+
InchI Key
JZVAJEKUWCBLKD-SNAWJCMRSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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

 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.6888   -0.3424    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -0.2236    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.5388   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -0.4749   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    0.6294   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.6882    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6369   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -0.4564   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.4378   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -1.4869   -0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    0.6814   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    0.6944   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.2980    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -1.4126    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317   -0.0716   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.8332    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -0.9308    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.1683   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.5870   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    1.5283    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.3804   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175    0.7673   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -0.1775    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    1.5954    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers