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
1.9459 0.4404 1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 0.0841 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 -0.1346 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -0.0017 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 1.4241 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 -0.8919 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3131 -0.3685 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 -0.0859 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5538 0.1427 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 -0.0166 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 -0.3742 -1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 0.2027 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 0.0400 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 0.3330 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 -1.4432 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 0.8451 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 1.4770 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 1.9070 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0913 1.9663 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1904 -0.3797 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -0.9242 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 -1.9236 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3109 -0.0083 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -1.4544 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 0.1412 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -0.3911 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 0.4495 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3920 0.2077 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 1.3281 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4264 -0.4103 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 -1.7699 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 -2.0743 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 -1.5345 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 0.3764 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 0.9172 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 1.9042 -1.1089 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