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
   -4.4526    0.5373   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744    0.2186    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.2876    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.6752   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.5915   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -0.8739    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.2269    1.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   -0.7589    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -0.3877    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -0.2767    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -0.5342    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    0.1135   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    0.1988   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    1.3379   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -0.3670   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    0.9232   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    0.9569    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.7913    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    1.3086    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.0925    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -1.7415   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.5030   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.9802    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -0.1654   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -0.4820    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -0.0134   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    1.2290   -0.3877 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