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
   -4.4326   -0.6441   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129    0.7497    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.8284    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    0.5433   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.5815   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.2275    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -1.0693    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -0.1357    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -0.9030    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -0.7658    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -1.5010    1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    0.1694    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    0.2570    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063   -0.8986    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417   -0.6764   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -1.4079    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.4908   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    0.9937    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    1.8508    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    0.0596    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    1.2691   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -0.4552   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.5881   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.6318    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -0.2250    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748   -0.1685   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677    1.3281    0.1186 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