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
   -4.6762   -0.8290    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.2979   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    0.2729    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.3713   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.3099   -0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.2185   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.7889   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    0.1896   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -0.8372   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -0.8884   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -1.8701   -0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    0.1797    0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.1457    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758   -0.4584    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.3972    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540   -1.5857    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    1.2885    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    0.1508   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -0.7494   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    0.3795    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    2.3653   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    1.3627   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.0320    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -1.6868   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.5491   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.8304    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -0.8526    0.7665 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