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
4.8085 0.1421 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2046 -0.4582 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -0.1243 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 -0.6148 0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 0.2176 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 1.4208 1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 -0.2930 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 0.5220 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 0.0253 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 -1.1734 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 0.9118 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 0.4149 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2931 1.5258 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6583 -0.6433 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 -0.1529 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 -0.8441 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 -0.6163 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 1.0963 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6864 0.3709 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3174 -1.5422 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1759 -0.0107 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 0.9544 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 -1.3260 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 1.5817 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 2.0052 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 1.0883 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 2.2568 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 -0.6743 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3402 -1.6442 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 -0.4149 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3326 -0.0097 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 -1.2113 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5905 0.4154 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 -1.8689 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -0.9806 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5070 -0.3459 2.7987 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