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
   -4.3613   -1.4510   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.6881   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.5679    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    1.4881   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    1.0771   -0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    0.1895   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.3488   -2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.1896   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    0.3616    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.0086    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -0.8337   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    0.5539    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    0.1576    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -2.4691   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -1.4803    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -0.9393   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -1.4223   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -0.6407   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.1378   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.3222    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    2.0044   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    2.3693    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -0.9058   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    1.0648    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -0.1734    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -0.7086    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    0.9652    1.8159 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