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
-3.0194 0.3096 1.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 0.1595 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -0.0868 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 -0.1699 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 -0.4489 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 -1.3474 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 1.1045 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 0.2366 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 0.0712 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 0.1492 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 0.3761 2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 -0.0108 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 0.0655 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 -0.9618 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8005 -0.0998 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 1.4394 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 0.2255 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 -0.2006 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 -1.4829 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -1.1880 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 -2.2768 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 -1.4179 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 1.6719 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6122 0.8177 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0722 1.7950 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 0.4280 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 -0.1255 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5061 -1.1952 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -1.9103 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 -0.6076 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 -0.9957 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8478 -0.3250 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7296 0.7834 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 1.3867 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 2.2144 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4249 1.6170 0.6138 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