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
   -3.9122   -0.9659    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    0.3475    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109    0.8546    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    1.0466   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    1.5186   -0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.8169   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.2639   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    1.3680   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.8952   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -0.3390    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -1.1978    0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -0.7086    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -1.9213    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -1.3505    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806   -0.7653   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.6717    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    1.1382    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.2234    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.8425    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    0.1459    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.7793   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    0.0660   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    2.3744   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.5109   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -2.4579    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.7232    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -2.5629    1.1062 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