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
2.1047 1.2131 -1.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 0.3894 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -0.3157 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 -0.1291 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 -0.4373 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5031 1.2323 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7375 -1.1297 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 0.2010 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 0.9143 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 0.7750 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 1.4496 -1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5389 -0.1232 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 -0.2516 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4848 -0.6843 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.0289 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 -1.3271 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 -0.8227 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.5195 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 -1.1599 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 1.4602 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 1.3304 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 2.0453 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 -1.6851 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0246 -1.8980 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1492 -0.6180 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 -0.4960 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 1.6390 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 -1.1999 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8180 0.2249 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 -1.3816 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 1.5684 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5284 0.7601 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 1.6627 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4362 -1.2857 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -2.3387 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 -1.1305 1.5670 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