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
   -4.6870    0.4928   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    0.6393   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -0.4763   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -0.3874   -0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.6732   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    1.6341   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.7210   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.2461    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.1961    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    0.8033    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.2303    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -1.1276    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.1683   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -0.2783   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    1.4769   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.6282   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.4813    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -0.4522   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -1.4660   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    1.5842   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -1.1112    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -1.9452    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.1541    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -1.2318    0.5825 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