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
    3.6074    1.5280   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.6738   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.5345    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -0.7506    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -0.8937   -0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.8462   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.6628    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.0040   -1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.9888   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -0.8116   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.8224   -0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.6163    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -0.4516    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.7600   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.3143   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    2.4909   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    1.6589   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    2.6536    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.6938    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.5427    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.6175    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -0.8916   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.1597   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -1.1314   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.4939    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -0.4190    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -1.2772    2.3845 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