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
   -4.0807   -0.4510   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    0.0809    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.7218    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -0.3125    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -0.0691    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    1.0926    0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.1709   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.1965   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.1083   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.0493   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -0.3212   -0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.7317   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -1.2024   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -0.8834   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    0.4168   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    0.7911    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -0.7880    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    1.1655    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    1.5033    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -2.1713   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -2.1942   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    1.5829   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    0.3782   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    1.1359   -1.9034 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