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
2.8362 -1.7739 -1.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -0.9733 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 0.0701 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 0.1697 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 0.3556 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 1.3595 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3502 -1.1304 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6081 -1.1464 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 -0.3111 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 -0.4503 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 -1.3558 -1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 0.4498 -0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9812 0.3434 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6018 1.4747 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5001 -0.9740 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2733 0.5194 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 0.6398 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 1.1651 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9259 -0.5856 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1678 2.2611 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 1.5146 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 1.2748 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -1.7420 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 -0.9813 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 -1.7813 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -1.9545 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 0.4870 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 1.8057 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 2.3275 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 1.1513 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -1.3741 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5636 -0.8227 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 -1.7324 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3911 -0.4688 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 1.2099 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 0.9790 -2.2167 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