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
    5.0693   -0.0496   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    0.4342   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.0996    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.3218   -0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -0.0522    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.7824    1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    0.3982   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    0.0376    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    0.4792    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.2045   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    0.1079    0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    0.4738    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    0.5485   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -1.1070   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.1586    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    0.0627   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    1.5333   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.2024    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.2544    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    1.0186   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.5802    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612    0.0862   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5613   -0.0752    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482    1.5656    0.5079 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