Monomers

1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-6-9(2)15-10(13)7-8-11(14)16-12(3,4)5/h7-9H,6H2,1-5H3/b8-7+
InchI Key
DOODKKRHOMUQLP-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)(C)C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.226
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

 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.4194   -1.8350    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.4611    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    0.6087    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    0.4073    0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.2805    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    2.2841    1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    1.0158    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -0.0548   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.4019   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.4436   -1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    0.3797   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    0.0680   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -0.0219   -1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.2163    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    1.1727    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    0.8122   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -2.2838    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791   -2.4799    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   -1.9200   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878   -0.1915    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -0.4276    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    1.5579    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    1.7033    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -0.7563   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    0.4793   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    0.4566   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -1.1003   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.0460    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -0.9890    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -1.4428    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    0.8017    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    2.0220   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    1.4298    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    0.2504   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.8658   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612    0.4762   -0.6435 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  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  3 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers