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
   -4.4558    1.2499    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.2313    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -0.4556    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    0.1890   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    0.0762   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.1359   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -2.1700   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -1.2326   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -0.1655   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.2671   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -1.3936   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.8592   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.7657    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.7927    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389    1.7304   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    1.3164    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -0.6544   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.6714    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.0141    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.5567    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.2738   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -0.2015   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -2.1934   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.7948   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.6320    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    1.6985   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -0.0637   -0.5558 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