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
    5.1262   -0.5576    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -0.6606    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.2381   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.1222   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.1695   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.0339   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.0108   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    1.8469   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    0.0705   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.0529   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.3159   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    0.2782    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    0.5177    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -1.1417   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -0.8473    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -0.6085    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    1.8018   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.8685   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -2.0415    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -1.4058   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -1.5007   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.1187    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.6531    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    0.6030    1.1788 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