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
    4.4729    0.8744   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -0.5526    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -0.7992   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    0.1949    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -0.0382    0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.7302    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    1.6066    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    0.4871    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.4562   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.6986   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -1.5915   -1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.0654   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029   -0.0985   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    0.9866   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    1.5326    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    1.1712   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.2811   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -0.6585    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.5585   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.8160    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    0.0509    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.2337    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    1.0535    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.0637   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -1.1008   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411    0.0659    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728    0.6604   -1.0420 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