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
   -5.2219    1.7733   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    0.4978   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    0.8754   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -0.3453   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.1478   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.7018   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -1.9402   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -0.2183   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -1.0666   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -0.5934   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    0.6481   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4464   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.9582   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921    1.6128   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    2.4422    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    2.2610   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254   -0.0195    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.1859   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    1.5093   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.4351    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.0424    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.8783   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.8354   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -2.1438   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349   -1.2229    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827    0.1451   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603   -1.4204   -1.0055 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