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
-2.2271 -0.9942 -1.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 -0.2187 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5773 0.5962 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 0.5637 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 0.9112 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -0.7540 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 1.6244 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -0.1985 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -0.9958 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9340 -0.9857 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -1.7376 -1.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 -0.1496 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 -0.1180 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 0.9222 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 -1.4520 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 0.1596 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 -0.0512 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 1.4685 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2854 1.5141 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 -0.7667 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 -1.6264 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6090 -0.7687 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 1.8820 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 1.1374 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 2.4840 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 0.4897 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 -1.6628 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 1.9442 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 0.7441 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 0.6343 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 -1.3616 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -1.6214 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 -2.2494 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 0.9398 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 0.5070 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 -0.8099 -1.4496 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