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
   -4.3171   -0.1582   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.4666   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -0.1201    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    0.4155    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    0.1221    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    0.5780    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.2049    2.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    0.3344    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.3173   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.5796   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.1946   -1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.1409   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -0.3820   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    0.1462   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604    0.1324   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -1.2677   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.5576   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.2991   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.0745    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.2163    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -0.1490    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    1.4779    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.6767    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -0.6713   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -0.1524   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -1.4233   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    0.2866    0.0001 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