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
   -4.9981    0.3034   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -0.8503   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -0.3618   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.4385    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    0.8541    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.0300    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.2065    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.5358    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.2949    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    0.2217   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    1.4614   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -0.6181   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.0856   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760    0.6342    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    1.1853   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797    0.0012   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -1.3688   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -1.5461    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -1.2709   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.2324   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.3825    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -0.0792    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    1.5928    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -1.3528    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    0.0529   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    0.8934   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -0.7846   -0.0594 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