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
-2.2010 0.0677 -1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 0.0323 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 0.0082 0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 0.0263 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 -0.0023 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2377 1.2704 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2915 -1.2300 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 0.0165 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 0.0396 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 0.0245 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 0.0470 -2.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 -0.0140 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -0.0286 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 1.2340 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -0.0716 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 -1.2664 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 1.0212 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7529 -0.3984 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -0.7009 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1186 1.8077 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 1.0578 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 2.0023 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5567 -2.0089 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2903 -1.6193 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -1.0978 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 -0.0141 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 0.0700 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 2.0433 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3010 1.5646 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 1.0755 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 0.3605 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1407 0.5670 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -1.1411 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3891 -1.5121 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7349 -2.1329 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 -1.0980 -1.7030 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