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
   -4.6864    0.6664   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -0.6948    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.4512    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.2046   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    0.5098   -0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.4550   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -1.6465   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.0601   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.9644   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.5763    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -1.4633    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.7512   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.1760    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    0.9263   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7522    0.6707    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    1.4266    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -1.2793   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -1.2070    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.4511    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.1647    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.1836   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -0.3970   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    0.9683   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -2.0086    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    2.3036    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    0.8239   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    0.8789    1.0717 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