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
   -4.7626    0.2239    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    0.2823    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    0.6189   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.7029   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.4778   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -0.5344   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    0.5307   -0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -1.7485    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -1.9551    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -1.0690   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.4743   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.2490   -0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    1.0623   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -0.6603    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137    0.1898    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    1.1555    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -0.6481    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    1.1125    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.0797   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    1.6193   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.5474    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    1.0426   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -2.6223    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -2.9859    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    2.0894   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.1779   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    0.6509   -0.5966 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