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
   -2.2589    0.7963    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -0.1510    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -1.0385   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.9279   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.2851   -0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.4047   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.1650   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    0.2534   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    0.0412   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    0.6997    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    1.5035   -0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.5077    1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.1945    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    1.4789    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    1.4157   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.3074    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882    0.4878    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   -0.7666    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.4541   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.6981   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -2.6190    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -2.6079   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    0.9356   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.6359    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    0.6347    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.3165    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    2.1810    1.6992 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