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
   -4.5951   -0.5001   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    0.4848    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    0.2541    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    0.4706   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.2522   -0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.3845   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    0.7056   -2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.1698   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.1600    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -0.3772    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -0.6924    1.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -0.2326   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -0.4508   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216   -0.5456   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.5035   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.1305   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    1.4969    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    0.3786    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    0.9330    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.7780    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.2258   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.5398   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.2842   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.2788    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152    0.3288    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -1.4590    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -0.3485   -1.3636 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