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
   -4.8654    0.5433    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -0.0209    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    0.5099   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.0482   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.3922   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.0703   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.6370   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.5456    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    0.3968    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -0.3366    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.9269   -0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588   -0.4186    0.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494   -1.1632    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    1.4888    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    0.7924    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.1796    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    0.3717    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -1.1198    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    0.2946   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.6086   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -1.1650   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    0.3009   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.1714    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    0.8926    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -0.5333   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7232   -1.5391    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -1.9952   -0.4015 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