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
5.9741 -0.8542 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 -0.9270 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 0.3748 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 0.3875 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 1.2816 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 2.1580 1.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 1.2612 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 0.3825 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 0.4357 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 1.3235 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 -0.4446 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 -0.3919 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6200 -0.5597 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 0.8989 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7738 -1.5233 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2130 0.6065 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4194 -0.5756 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 -1.8162 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 -0.0673 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -1.7711 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 -1.2289 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 1.1782 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 2.0102 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -0.3967 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4300 0.1513 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9575 -1.5976 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 -0.3625 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6268 1.7546 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 1.1081 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8348 0.7489 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 -2.4461 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1306 -1.7454 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7767 -1.2787 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 -0.3607 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 0.9114 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 1.3749 -1.7038 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