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
1.2035 0.2060 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 -0.1896 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -0.1842 0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 0.2335 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 -0.6078 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2522 0.0634 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 1.6906 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8348 -0.6239 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 -0.6977 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 -0.3769 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 0.0448 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 -0.5132 1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -0.1845 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -1.0271 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 1.2871 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 -0.4696 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 -0.7951 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 -1.6034 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8120 -0.1403 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 0.0840 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 -0.9164 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5188 0.9195 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 1.8795 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 2.3179 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 1.9924 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -0.9450 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -1.0689 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -1.0043 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 -0.5759 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 -2.0630 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3966 1.3765 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 1.7754 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 1.7877 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 -0.8315 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -1.2685 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8387 0.4282 0.9013 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