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
   -0.1698   -1.1128   -3.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.0989   -2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -2.5949   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -1.4786   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -0.7808   -0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.2894    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.5974   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    1.0256    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    0.7229    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.4840    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.4421    3.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    1.1368    3.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    1.8458    4.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.1816   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -1.4761   -4.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.9417   -4.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.6242   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.9681   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -3.4343   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -3.0381   -2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.8256   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -1.9162   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.8488    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -0.1030    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    2.8544    4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    1.9839    4.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.2524    5.2833 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