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
   -5.0684    0.1856    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -0.3795   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -0.0263    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.6547   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -0.4370   -0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    0.8257   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.7958   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.0273   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.0384   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    0.2641    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.4200    0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -0.7915    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -0.6141    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    0.8292    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.8120    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780   -0.6461    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -0.0614   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   -1.4998   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.0855    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.4481    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.7524   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -0.3096   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    2.0362   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.9683   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   -0.4159    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5588    0.2262    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796   -1.5413    0.4236 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