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
2.7575 -2.0038 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 -1.1164 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 -0.0502 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 0.0485 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 -1.1570 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 1.2847 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 0.2001 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5260 -1.2030 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 -0.2599 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -0.4005 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 -1.3904 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 0.5398 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 0.4721 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 0.4529 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 -0.7793 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 1.6476 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -1.4483 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 -0.8483 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -2.0232 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 2.1329 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1124 1.0529 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 1.5475 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 -0.2994 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1492 -0.2396 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 1.2841 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 -2.0477 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 0.5687 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -0.3390 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 1.4637 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 0.2753 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 -1.6182 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 -1.0110 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6952 -0.5671 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0638 2.5329 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6381 1.8405 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 1.4579 1.4909 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