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
    5.1933   -0.4105    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.3576    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -1.0703   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -1.7555   -1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -1.0309   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.3219   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.3053   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.9821   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.4072    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    0.4225    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -0.1072    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    1.7881   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.5297    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -0.5702   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -1.2808    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.6328   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.2522    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.2525   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.0298    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371    0.4721    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.1727    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    1.7147   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.3164    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.3624   -0.5665 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