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
-2.7338 -2.1170 0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9392 -1.1766 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 0.0920 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 0.2866 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 1.7510 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2846 -0.2031 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -0.4911 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 -1.4413 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -0.4245 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -0.6550 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -1.7954 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 0.3952 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9742 0.2980 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 -0.6007 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 -0.1679 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 1.7156 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 1.9123 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 2.3542 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 1.9888 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 -0.0710 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 0.4605 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -1.2668 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6385 -0.0318 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 -1.5451 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -0.3394 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -2.4558 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 0.5591 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 0.0572 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -1.1810 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 -1.3068 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 0.1120 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 0.3802 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -1.2691 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 2.2795 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 2.1974 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4281 1.6996 -1.4575 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