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
5.3337 -0.0519 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1918 0.1779 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 -0.6992 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -0.5950 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.2377 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 0.0217 1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -0.1548 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 0.1934 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 0.2783 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1134 0.0088 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 0.6369 1.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3321 0.7027 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3455 1.1285 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7916 -0.6727 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4174 1.7047 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5827 -2.1716 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 -0.9292 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4017 -0.2246 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 0.8945 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 1.2277 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -0.0415 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 -0.4365 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 -0.3783 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 0.4203 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8374 0.2389 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1494 1.7482 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 1.7564 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 -1.0310 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -1.3437 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 -0.5271 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4467 2.0995 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 2.5767 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 1.2592 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 -2.3168 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 -2.5832 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 -2.6794 1.2026 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