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
   -4.6842    0.6313   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811   -0.8510    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -1.2118   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -0.3431    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.5879   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    0.0562    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    0.8986    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.1948   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.4693    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    0.2551   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -0.5858   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    0.9293    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.7433   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    0.9032   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    1.2410    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    0.8061   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -0.9573    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -1.4649   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -2.2751   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.9317   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.6435    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.7252    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.9090   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.2049    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    0.2921   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291    1.7198   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    0.0804    0.5871 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