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
    3.4951   -2.8589    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -2.0815    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.2675   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.3777    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -0.4692   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -1.3260   -1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    0.4746    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    0.4522   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.4302   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2470   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.4810    0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    1.4945   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    2.6277    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    0.2594   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    1.9096   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.3606   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -3.9408    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -2.4979    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -2.6329    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093   -2.7764    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -1.4213    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -1.9570   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    1.2119    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.4998   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    2.2941    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    3.5426    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    2.8024   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101   -0.4776   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.1829    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170    0.4820    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    2.2713   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    1.0903   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    2.7701   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.2091    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.6915   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.6815   -0.8320 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