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
   -4.6720   -0.5574    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.6787   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.8026    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -0.3821   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -0.3017   -0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.2445    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -0.2681    1.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.1607    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -0.1346    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.0513    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -0.0021    1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.0195   -0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    0.0636   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -0.7339    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.4379   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -0.3518    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    0.6948   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    1.5520    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527    0.9154    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    1.6998   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -1.3345   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.3364   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.1209    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.1749   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -0.2735   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0921   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -0.6132    0.3493 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