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
    4.0338   -0.6861    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.7377    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.6525   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.5776   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    0.0051   -1.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.5470   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    1.5929   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -0.0571   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    0.4664    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -0.1402    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -1.1845    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    0.3863    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -0.1772    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -0.4246    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.6164    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.1196    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.2143    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -1.3540   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.3068    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.0226   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.1101   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    1.5664   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.9491   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    1.3770    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510   -0.7635    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215    0.6224    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421   -0.8278    0.9502 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