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
    4.8993    0.5864   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.1901    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    0.1813    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -0.1426   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    0.1855   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.3662   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.2098    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.0052   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -0.4942    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -0.0701    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    0.7739   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -0.6249    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.3044    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    1.5673   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.0514   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205    0.7873   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    0.0016    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -1.2871    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.4356    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.2318    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.4348   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -1.2132   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.7335   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -1.2312    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160    0.4824    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117   -0.0030   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586   -1.1858    1.0767 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