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
   -2.5340    1.2913    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    0.3568    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -0.6056   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -1.4878   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.6955   -0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.2881   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -2.5424   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -0.4940   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.0533   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.2519    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.8176    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.1297   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    1.8444    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.8645    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    1.6668   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    2.1627    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    0.9762    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -0.1588    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.0776   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -1.2795   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -2.1226    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.1421   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    0.5935   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -2.1257    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    2.9273   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    1.5093   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    1.8203    1.0251 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