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
   -5.8782   -1.1089   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -1.2771   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    0.0315   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.0520    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    0.7142   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.4887   -1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    0.6067   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.2153    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -0.3366    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -1.1302    1.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    0.3953   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3084    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -1.0856   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    0.7474    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.2644   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    0.4836    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -2.1212   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -0.4029   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -0.7727   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.4915   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -2.1231    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    0.7766   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    1.2395   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -0.8120    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -1.8211    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -1.0076    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -1.3432   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -0.0592    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    1.0924    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    1.6348    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    1.2818   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    2.2810   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    1.0296   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    1.0054    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    1.1532    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -0.3740    1.7087 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