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
1.1816 0.3365 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -0.8514 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -1.0019 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 0.1336 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2062 -0.3202 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 1.1212 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 0.8147 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 -2.0102 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5959 -2.0150 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -0.8818 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 0.3273 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 -1.1082 0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7291 -0.0111 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 -0.5342 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 0.8008 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5706 0.9450 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5266 -0.4675 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 -1.3143 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8744 0.4009 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 1.4659 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 2.0106 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 0.6345 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 0.0583 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 1.6312 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 1.2744 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -2.9826 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -3.0403 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 -0.4324 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7556 -0.0247 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 -1.6302 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 1.1780 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 0.1770 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 1.6785 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 0.4223 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 1.7575 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5584 1.4580 1.3383 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