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
   -4.6732   -0.4634   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -0.5863    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    0.3186   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.2722   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    0.6196    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    0.9714    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.5749    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.2054    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.1600    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.4793    1.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -0.2316   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -0.2600   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    0.5748   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420   -0.7695    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -1.1347   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -1.6391   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.4468    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.0139   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    1.3744   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.8468    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.0654   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -0.1327   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    0.5699    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -1.2516    0.2129 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