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
   -4.7133   -0.1000    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    0.4802    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.1015   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    0.4551   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.0712   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    0.3961   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    1.0684   -2.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -0.0059   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.3358   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.0540    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -0.7212    1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.2714    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -0.1024    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    0.6452    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -0.3810    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -1.0148    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    0.2677    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    1.5916    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.1688   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -1.1883   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0455   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.5455   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -0.5713    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.9117   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.9002    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    0.8012    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937   -0.4858    0.2188 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