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
   -3.3476    0.5934   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.2757   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.4356   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.0617   -0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.2891    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.1011    1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    0.0550    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.3401   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.0057   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.4165   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.7621    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    1.0799    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.2369   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    1.6499   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    0.6566   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    0.3608    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.7321   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -2.0390    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -2.1070   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.6563    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -0.9445   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661    2.1514    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    0.4522   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    0.8915    1.5701 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