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
4.2275 1.5729 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 0.3150 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 -0.9054 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 -0.6841 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 -0.6283 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -0.7748 2.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 -0.3982 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 -0.2433 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 -0.0125 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2627 0.0392 1.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 0.1623 -0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 0.3845 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 1.6373 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5387 -0.7614 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 0.5735 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 -2.1453 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 2.4597 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 1.7644 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 1.5126 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 0.3758 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 0.1583 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 -1.0279 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -0.3547 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 -0.2879 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 2.2757 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 1.4446 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9372 2.2158 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -0.4929 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 -0.9254 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 -1.7015 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3719 0.9215 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 -0.4036 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 1.2967 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 -3.0517 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 -2.3024 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -2.0082 -1.2394 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