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
2.2231 -0.4744 -1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 -0.2474 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 -0.1135 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9840 -0.2350 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 -1.5889 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3988 0.8780 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 -0.0450 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 -0.1177 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 0.1223 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 0.2377 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 0.4671 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 0.1121 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 0.2204 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 -0.7868 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 1.5938 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 -0.0520 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -2.3671 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 -1.5580 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2900 -1.9061 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 1.7372 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 1.1535 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 0.5716 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 -0.6625 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -0.2916 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 1.0215 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 -0.2314 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 0.2265 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -0.4144 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5957 -0.9324 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0597 -1.7937 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3521 1.7953 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 1.7028 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 2.3861 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -0.6921 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 0.8876 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4627 -0.6034 -1.4720 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