Monomers

CID 14615303

Identifiers

IUPAC name
4-O-butan-2-yl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-7(2)13-9(11)6-5-8(10)12-3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
CUTKIAHYYRJIBZ-AATRIKPKSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC
Resources

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
1.0573
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
   -4.5335   -0.6187   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -0.1578   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    0.0088    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.4450   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -0.2624    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -1.3550    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.2606   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -0.4203    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.0725   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    1.1678   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   -0.6069    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.1708   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    1.0975    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.7381   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    0.1734   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -1.6021   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.8607   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.8763   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.9543    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    1.1928   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.3713    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -0.0624   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -0.9762    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    0.7408    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    0.7366    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.4027    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    1.9820    0.4078 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  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  3 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
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 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