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
   -3.7744    1.1297    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    0.9779   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -0.5008   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.2819   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.8903    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.8910   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.2703   -1.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.4852   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -0.0754    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.3320    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.7103    2.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    0.3209    0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    0.7061    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.8762    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    0.4122    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    2.1863    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    1.4940   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    1.4077   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -0.6354   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.8803   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -2.3527   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -1.1934    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.5066   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.0449    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    0.4392    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.1719   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090    1.8101    0.2995 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