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
2.7871 0.3060 -2.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 0.1644 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -0.0881 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 -0.1787 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 -0.4593 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -1.3214 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4795 1.1518 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 0.2645 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 0.1112 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 0.2018 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2491 0.4285 -1.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.0358 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9325 0.0993 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 1.4299 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -0.2207 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -0.9522 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 0.4613 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -1.3344 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 -0.6245 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2091 -1.8908 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 -2.0351 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -0.9824 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 1.1042 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 1.3535 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 1.9762 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 0.4642 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 -0.0861 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 1.5392 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 2.2699 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5575 1.4225 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2247 -1.0431 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 -0.5569 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 0.6825 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4329 -1.2658 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 -1.8503 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 -0.5770 -1.5971 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