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
    5.0890    0.0230   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -0.0100   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    0.1338   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    0.2994   -2.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    0.0940   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.0798    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -0.1216    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -0.2888    2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    0.0177    0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.0249    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -1.2287    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    1.2545    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294   -0.1008   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -0.8217   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    1.0028   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.2072   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.1926    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.1800    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.0330   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.0186    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -1.5578    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    1.0166    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.9555    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    1.6538   -0.1717 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