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
2.1341 1.8841 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6836 0.7634 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -0.2308 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 -0.0482 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 0.3527 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 0.9389 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6655 -1.3934 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 0.5514 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2552 -0.5981 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -0.8007 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1605 -1.9185 -0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 0.1970 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 0.0234 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 -1.0320 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 1.3734 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3996 -0.2420 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9639 1.3041 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 -0.4125 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 0.4455 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 1.5106 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 1.6916 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 0.4030 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 -2.1990 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 -1.4348 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5481 -1.5184 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 1.3672 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 -1.4221 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9316 -0.5574 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4593 -1.4695 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 -1.8305 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7370 1.3254 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 2.0996 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2912 1.7005 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 -0.0332 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 0.4723 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 -1.2629 -1.8962 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