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
   -4.8087    0.5624   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.5632    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.8656    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -0.9126    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0810   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    0.0166   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.6836    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.8691   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    1.0892   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    0.5570   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.9252   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.3276    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876   -0.8032    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -0.1356   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148    0.2401    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    1.5720   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    1.2487   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.8435    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -1.2731   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -1.4673    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -1.9188    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -0.5178    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    1.3989   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    1.8126   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -0.2792    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -0.5311    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -1.9019    1.4045 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