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
6.1805 -0.3181 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 0.3008 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 -0.5061 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 0.1436 0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 -0.4932 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 -1.6666 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2826 0.1582 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -0.4508 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.2117 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 1.3591 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 -0.4231 -0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 0.2162 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7624 0.5201 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 1.4299 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 -0.7317 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 -0.5592 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 0.0472 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6379 -0.0497 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 -1.4206 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9699 1.3106 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 0.4433 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 -1.4989 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2102 1.1403 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 -1.4355 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 1.4897 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 0.5495 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 -0.2651 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 1.1881 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3961 1.6725 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 2.3012 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2328 -0.9905 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -0.2244 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5027 -1.6388 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 0.2910 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 -0.6247 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -1.4760 2.4697 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