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
5.7654 0.8624 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 0.8446 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -0.3408 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 -0.4140 0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6753 -1.5680 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 -2.5309 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 -1.6295 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 -0.5866 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -0.6632 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 -1.7139 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 0.4221 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 0.4307 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 -0.6521 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5225 0.2007 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5643 1.7778 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 -0.1483 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 0.0259 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2218 0.8149 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 1.8578 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 0.8555 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8168 1.7518 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 -1.2878 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 -2.5188 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 0.3452 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 -0.8994 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -1.5596 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4966 -0.2809 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 -0.8825 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 0.8272 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 0.4577 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 2.1169 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4548 2.5259 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 1.6875 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1916 -0.4348 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -0.6496 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 0.9561 1.7842 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