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
2.7406 0.4317 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 0.2237 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -0.1403 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9197 -0.2768 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 -0.6806 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 1.0396 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4474 -1.3714 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 0.3607 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 0.1485 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.2823 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 0.6076 1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5773 0.0487 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 0.1444 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4715 -0.1988 -1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -0.8316 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 1.5146 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2683 -1.0204 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 -1.5884 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 0.1192 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 1.0555 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 1.8471 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5378 1.1470 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 -1.6791 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 -0.9758 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -2.2370 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 0.6462 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -0.1410 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7342 0.7182 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6895 -0.7122 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 -0.8053 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3122 -0.4694 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0757 -1.8488 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 -0.8792 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1718 1.7718 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 2.2848 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 1.4646 -0.1450 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