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
   -4.5630   -0.7859    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    0.5557    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    1.0227    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.0165   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.4130    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -0.3555   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.4341   -1.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    0.0065   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -0.7542   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -0.4199   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -1.1967   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.7250   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.9772   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -0.7824    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -1.5816    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -0.9526    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740    1.2980    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    0.4397   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    2.0099    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    1.1422    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -0.9962    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.0198   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    0.9229    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -1.6635   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    0.7042   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.4552    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    2.0598   -0.0919 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