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
2.1581 1.7289 0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 0.5988 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6424 -0.3759 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 -0.1649 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 0.9128 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 0.1040 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -1.4719 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 0.3340 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 1.3114 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9861 1.1199 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 2.0389 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5547 -0.1097 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 -0.3464 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 -0.1302 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 0.4343 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 -1.8258 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 1.0200 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 1.8996 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 0.6928 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8135 1.1877 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -0.1184 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 -0.4314 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1376 -1.6906 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3796 -2.2460 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 -1.3750 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 -0.6574 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 2.2727 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 -0.9380 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2012 0.8080 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 -0.0688 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 -0.2041 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 1.2371 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 0.9286 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 -2.1571 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -2.3767 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -1.9412 -1.1543 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