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
-5.9507 -0.8035 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 -0.9277 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 0.1911 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 0.1567 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 0.0676 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 0.0216 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 0.0254 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 0.0702 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 0.0309 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 0.0760 1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7829 -0.0576 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 -0.1004 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -1.3147 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 -0.1360 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 1.1809 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 1.5118 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6328 -1.1888 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1485 0.2689 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0579 -1.4166 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 -0.7709 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -1.9198 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 0.1390 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6666 -0.0432 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 0.1401 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -1.7332 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3473 -1.0734 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -2.0891 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 -0.1377 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4988 -1.0164 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 0.7781 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7018 1.0245 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 1.9805 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 1.5324 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 1.3792 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 1.9189 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 2.2355 0.3181 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