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
   -3.8951    1.4991    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.4413   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.7898    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.8355   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -1.3750   -0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -0.9361    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.9406    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -0.4751    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -0.0562    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.4058    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.7942    1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    0.4149   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    0.8595   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    1.9688   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    1.0234    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    2.3036    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    0.0862   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.8007   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.4562    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -1.2267    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -2.7856    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.0249   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.4819   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -0.0567    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639    1.4885   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    1.4228   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -0.0686   -1.3412 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