Monomers

4-O-butyl 1-O-methyl (E)-but-2-enedioate

Identifiers

IUPAC name
4-O-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InchI Key
WXDKFJRADUJSAK-AATRIKPKSA-N
SMILES
CCCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCCOC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.5278    0.3542    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -1.0954    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -1.1489   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.3318    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.3066    0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.4310    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.0147    2.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.5388    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.0658   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.0547   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.5070   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.7952    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8962   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.7900    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    0.9020   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    0.3975   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -1.7167   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -1.4488    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -2.1634   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.5655   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.7897    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.7016    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.1161    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.6438   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3665    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090    1.5412   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702   -0.1163   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers