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
-2.7780 1.8531 1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 1.0559 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 0.0922 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9859 -0.0040 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 -1.1996 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -0.2650 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 1.1844 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 1.1558 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 0.3248 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 0.4096 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 1.3155 1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 -0.4528 -0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 -0.4005 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6176 0.8906 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 -1.5002 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 -0.7582 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -1.4660 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -0.8919 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 -2.0614 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8994 0.7149 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 -0.7627 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 -0.8912 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 1.9753 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 1.5512 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 0.8305 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 1.9182 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -0.4466 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9097 0.8141 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 1.7760 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6002 0.9911 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -1.1373 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 -2.4275 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 -1.7225 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 -1.7522 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -0.7584 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 0.0449 1.8088 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