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
   -4.6224   -0.5385    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    0.5463   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    0.3679   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.3825    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.2232   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.2175    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.3582    2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    0.0544    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.0885   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -0.2487   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.3857   -1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -0.2560    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -0.4187    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -1.5476   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -0.5022    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.3886    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    0.5287   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    1.5108   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.1792   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -0.5941   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -0.4274    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    1.3670    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.0517    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -0.0842   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    0.3910   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -1.4338   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -0.2644    1.2424 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