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
-2.2911 -1.8179 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 -0.6749 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 0.4851 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 0.3355 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 -0.4550 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 -0.4155 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 1.7207 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -0.5187 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 0.6447 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 0.7455 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 1.8464 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.3871 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 -0.3016 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3378 0.3934 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 -1.7474 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 0.4094 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 -1.2109 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7264 -0.9431 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 0.2854 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1204 -0.0150 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 -1.5002 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 -0.2123 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 1.9649 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4336 1.7237 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 2.4745 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 -1.4332 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 1.5427 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 1.4862 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 -0.0585 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 0.2195 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 -2.0621 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 -1.8279 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -2.4517 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 1.1973 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1797 -0.3421 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 0.9001 1.2641 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