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
    4.9232    0.5702    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.5912    1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.4426    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -1.4592    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.3729    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -1.3574   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -1.2850   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.1866   -1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.1344   -0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -0.0211   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    0.2962    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.1441   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -0.4754    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632    1.1289    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298    1.1615    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -2.2362   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.9527   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.7547    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.6343    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    1.0717    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    1.2617   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    2.0597   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    0.9994   -2.1977 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