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
    4.5792    1.5281    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.3512   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -0.0248   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    1.1528   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.8770    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.1174   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.8522   -1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -0.2855   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.2274   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -1.4138   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -2.3159   -0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -0.5909    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.7664    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    1.2504    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    1.6782   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    2.4669    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.5097   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.5071   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.8983   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.3159    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    1.4747   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.9936    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.3603    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.8827   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122   -0.1065    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9334   -1.8257    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645   -0.5126    0.5758 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