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
    4.4970    0.5894   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -0.3910    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.5003    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.8720    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    0.8291    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    0.4655   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    0.1468   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    0.4506   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    0.1093   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    0.1041   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -0.2238   -2.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.4572   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228    0.4537   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006    1.6385    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    0.3922   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4514   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -0.0759    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.3911    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -1.2270    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.9594   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.5424    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.2944    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    0.7268    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.1702   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748    1.4559   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207    0.2554    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036   -0.3696   -0.6251 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