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
    6.1805   -0.3181   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.3008   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.5061    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.1436    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.4932    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -1.6666   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    0.1582    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.4508   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    0.2117   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    1.3591    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.4231   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    0.2162   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    0.5201    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    1.4299   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841   -0.7317   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -0.5592    1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.0472    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -0.0497   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -1.4206   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    1.3106    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    0.4433   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.4989    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    1.1403    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -1.4355   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.4897    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    0.5495    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -0.2651    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.1881   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961    1.6725   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857    2.3012   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.9905   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764   -0.2244   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.6388   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.2910    2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -0.6247    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -1.4760    2.4697 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