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
   -3.8866    1.1986    2.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.0725    2.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.4347    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.6972    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.4925    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.3056   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    0.3209   -1.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.0935   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.0604   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -0.1528   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.3099   -3.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -0.1963   -2.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -0.4033   -2.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    2.0779    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    1.2022    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    1.2559    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    0.0470    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -0.8751    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.6667    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -1.3307    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    1.6670    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.7901    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.0439   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    0.1960   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.9936   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -0.8919   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    0.6012   -3.3086 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