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
   -3.4603    0.2971   -3.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334    0.2650   -2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -1.1373   -1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.2582   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -0.3330   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -0.1395    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.8916    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    0.8347    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.1090    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.5197    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.3697    2.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.9744    3.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.3955    4.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -0.6340   -3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    1.1912   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.2911   -4.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.0305   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    0.4175   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -1.8082   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -1.4212   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -2.3113   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.1038    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.4111   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.9030    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    0.9369    4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -0.6751    4.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    0.5065    5.0678 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