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
   -2.8690    1.0875    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    0.0677    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.6314   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -1.3628   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.4729   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.9355   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -2.1359   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.0204   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.4308   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    0.4951    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.7080    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.0353    0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    0.9171    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.5116    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    1.9335    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    0.7000    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    0.5934    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -0.7074    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.0613   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.3967   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -1.8196   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -2.1947    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    1.0854    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.4918   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    1.9539    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.7124    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    0.6966   -0.2657 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