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
4.4127 -1.5983 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0792 -0.2529 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 0.7828 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 0.7538 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 0.3803 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 0.0543 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 0.3699 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 0.0084 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 -0.0072 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9080 0.3251 -1.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9896 -0.3871 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 -0.4057 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -1.3642 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3383 -0.7964 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 1.0252 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8309 2.1421 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8700 -2.3807 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 -1.4666 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4773 -1.8752 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 -0.0368 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0928 -0.2217 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0653 0.4639 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 0.6576 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4966 -0.2746 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 -1.8690 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 -0.7655 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 -2.1000 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 0.1113 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1694 -1.3018 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 -1.4742 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5587 1.3054 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 1.7500 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 1.0897 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 2.6902 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 1.9853 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 2.6828 -0.4641 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