Monomers

1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-6(2)12-8(10)5-4-7(9)11-3/h4-6H,1-3H3/b5-4+
InchI Key
WQIXPEFEGKBHTP-SNAWJCMRSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)OC(=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
0.6672
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
    5.6248   -0.3626    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.1836    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.2818    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.2011   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.2781    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.1966   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.3601    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    1.2840    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -0.0930   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    0.4146    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -0.7626    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.8694   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760   -0.8072   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -1.2016    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    0.4686    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.0736    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.9875   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    1.2213    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -0.4089    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.3969    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -1.4233    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    1.9796   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    0.6837   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.3065   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 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