Monomers
Di-tert-butyl fumarate
Identifiers
IUPAC name
ditert-butyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7+
InchI Key
MSVGHYYKWDQHFV-BQYQJAHWSA-N
SMILES
O=C(OC(C)(C)C)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)(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
2.0777 -1.6115 -1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -0.7426 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 -0.0385 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9107 -0.2382 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -1.6172 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5230 0.7373 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.0259 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 -0.4293 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 0.4982 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 0.7650 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 1.6359 1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 0.0453 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9014 0.2195 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4895 -0.0465 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 -0.7522 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 1.5977 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -2.0585 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 -1.5589 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -2.3101 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 0.1984 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 1.3870 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 1.3793 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 0.6172 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 -0.9137 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 0.6493 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -1.0101 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 1.0648 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 -0.8492 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 0.8686 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 -0.3919 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -0.3115 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5264 -0.9242 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8360 -1.6790 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 2.3180 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 1.5037 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 1.9722 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
2 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
5 17 1 0
5 18 1 0
5 19 1 0
6 20 1 0
6 21 1 0
6 22 1 0
7 23 1 0
7 24 1 0
7 25 1 0
8 26 1 0
9 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