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
    4.9335   -0.7870   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -0.5188   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.2547    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    0.6944    1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.5429    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.0775    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    0.3782    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    1.0814    1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1084   -0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.1979    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.9926   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851   -1.1040    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -0.1523   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -1.8687   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.5220   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    1.1571    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.5299   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    0.8331    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    1.7146   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.4045   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    1.6514   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -1.7907   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -1.0202    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -1.5783    1.2093 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