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
    5.3573   -0.0223    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.7357   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.2737    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.3827    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.6387    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -0.3726    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    0.8249   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -1.4505    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -1.3514    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -0.1760    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    0.9881   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -0.3456    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.8163    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.4739    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -0.8269   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.7035   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    1.2587   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    1.4266    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -0.7951    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -1.0182   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.1445    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.9130   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -2.5047    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -2.3332    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653    0.5356    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370    1.5167    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279    1.3365   -0.9398 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