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
    5.6048    0.1084    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.3132    0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    0.1776    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.0479   -0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.2851    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    0.1990   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.2731    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.1348    1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.2284   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -0.2338    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.7849   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.9771    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -0.7934   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    0.4761    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    0.8247   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.0454    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.9348   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.9926    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -0.1594   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -1.7832   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.9795   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    1.2406    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    1.8058   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    0.7578    0.7648 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