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
   -5.3750    0.8646    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118   -0.2424   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.3074    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -0.7317   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.1212    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.7440   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -1.9399   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.0337    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -0.6024   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    0.1154    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    1.3123    0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.4630   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    0.3131    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.8448   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    1.0084    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332    0.6113    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -1.0903    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050   -0.5759   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    1.1403   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.7266    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.6078    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.0560   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.9934    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.6361   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    1.0830    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    0.8542   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -0.3304    0.4839 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