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
4.3857 1.7661 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 0.4440 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9473 -0.6949 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -0.5354 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -0.4299 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 -0.4788 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 -0.2636 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -0.2023 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 -0.0370 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 0.0155 1.7772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 0.0685 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 0.2289 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -0.9753 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 0.2159 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 1.5231 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 -1.9759 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0292 2.0041 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 1.7061 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 2.5520 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 0.2454 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 0.5137 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 -0.7216 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -0.1851 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 -0.2753 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -0.6778 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4356 -1.2540 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6790 -1.8144 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8975 -0.1379 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 1.2481 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -0.4691 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2678 1.8262 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 1.2940 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 2.3301 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 -2.8002 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -2.1829 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 -1.8703 -0.0316 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