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
    4.6542    0.3999    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.1507   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.3765    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    0.2119    0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -1.0024    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -1.9461    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -1.1885   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.1567   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -0.3078   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -1.4117   -0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.7517   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    0.7001   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.1888    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   -0.2347   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    1.4759    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.8705   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.9159   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.2078    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    1.4524    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -2.1189   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.8127    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    0.8595   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878    1.4561    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389   -0.3069   -0.2647 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