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
   -4.8760   -0.7007   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    0.1682   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.1224   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    1.0232    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    1.0710    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -0.0092    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -1.1335    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    0.1137    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -0.9351    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -0.7921    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -1.7833    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    0.4306   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166    0.6376   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469   -0.4690   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.5127   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -1.7796   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -0.1790    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.2056   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.8966   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.5048   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.6595    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    2.0830    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    1.0935    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -1.9090    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.6215   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.5790    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.2139    0.1890 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