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
   -4.6789    0.6808   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -0.1475    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -0.4340    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    0.8895   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.7762   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    0.1186    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.4118    1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    0.0452    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.6082    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.6948    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.3071    1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -0.1271   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -0.2445   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    0.4846   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    1.7741   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.4772   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    0.4255    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -1.1145    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -1.0944    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -0.9350   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    1.4223   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    1.5455    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    0.5004   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.0661    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -0.4567    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308   -1.1498   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    0.6518   -1.1487 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