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
-4.4430 -0.4764 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 0.7994 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 0.8038 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 0.6769 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -0.3683 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 -1.2466 -1.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 -0.4443 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 0.4712 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 0.4121 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 1.3009 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 -0.6107 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 -0.7214 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 -2.0058 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6838 0.4288 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 -0.8380 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3143 2.0586 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3168 -0.6995 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2774 -1.3456 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 -0.2884 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3981 1.6868 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 0.8828 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -0.0577 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 -1.2747 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2501 1.2956 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -1.8558 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 -2.8287 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -2.3430 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7117 0.3751 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 0.3061 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 1.3844 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 0.1409 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -1.1213 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -1.6293 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 1.9450 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 2.2734 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 2.9135 -0.5561 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