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
    5.1672   -0.2060    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -0.1009    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.2186   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.4152   -1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.1164   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -0.2337   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -0.1423   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.2596   -2.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.0744   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.1544   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.9541    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    1.5274    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.7367    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.0590    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594   -0.3776   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    0.0542    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.4028   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.0203   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -1.8599    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -0.6773    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.1923    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    1.9844    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.4311    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    2.2330   -0.4250 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