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
   -4.4605    0.8750    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    0.4749   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -0.9172    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.5115   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -0.9361   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.2332   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    0.9334   -1.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.6511   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.1012    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    0.3219    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    1.3992   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -0.4199    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0344    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    0.2097    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    1.8923    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.8288    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.1802    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    0.5992   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.9980    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.5679    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -2.5887   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.6232   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.5614   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.0213    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    1.0624    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433   -0.6383    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.0661    0.2145 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