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
   -4.5743   -0.5243   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    0.0135    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    0.0959    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.9846    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.1193   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.0735   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -1.0717   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.2481   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -0.7818   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -0.6587   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.6372   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    0.5809   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    0.7185   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.2346   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -1.4128   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.9259    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -0.6161    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    1.0276    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -0.9252    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    0.4950    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    2.0157    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.6490   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    1.2477   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -1.7625   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -0.0913   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.7320   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    0.6915    0.4079 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