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
    5.9736    0.7314    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    0.8385   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.4296    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -0.2638   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -0.4045    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.6778    1.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.2453    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.0367   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    0.1836   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    0.4567   -2.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.0239    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    0.1290    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    1.5031   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.0729    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.8668   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -1.5448   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   -0.2006   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032    1.5701   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.8672    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.6925    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    1.0929   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.6660    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -0.3699    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.1632   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    2.1479    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.9653   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    1.4993   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -1.1745    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    0.3708    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    0.3488    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -1.7598   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -0.3735   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -1.1521   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -2.3778   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -1.1631   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -1.8781   -0.3406 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