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
4.6635 0.2625 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 0.3460 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 -0.6639 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -0.4955 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -0.1146 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 0.1058 2.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1481 0.0404 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 -0.1868 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 -0.0297 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -0.2490 -1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 0.3536 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9694 0.5089 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1235 1.5669 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 -0.7489 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7199 1.0280 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 -2.0674 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 0.6047 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 -0.7379 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 0.9838 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 1.3696 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 0.2111 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -0.4222 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 0.3419 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -0.4896 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 1.1598 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 2.4393 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1606 1.9277 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 -0.6312 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 -0.9320 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 -1.6251 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 1.8627 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 1.4149 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7754 0.1955 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2784 -2.2276 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -2.3535 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -2.7483 1.0662 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