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
    5.2008    0.2819   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    0.4199   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -0.4338    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -1.3772    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.2927    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.6975   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    0.8195   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    1.7661   -1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.0847   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.0503   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -1.1990   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.3604    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -0.2294    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    1.3337   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -0.2101   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.0007    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    1.3786   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.9301   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.9940   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -0.9429   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -1.5385   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    0.3744    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -0.4397    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    1.3303    1.2135 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