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
-2.8123 -0.7450 -1.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 -0.4310 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5518 -0.0703 0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 -0.0173 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 0.9702 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 0.5296 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 -1.3536 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -0.4519 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 -0.1309 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 -0.1720 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 -0.5149 -1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 0.1506 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 0.1274 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 1.0885 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 -1.2481 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6885 0.6397 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 1.2065 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 0.5103 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0306 1.8945 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0443 0.8170 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 1.4061 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 -0.2169 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -2.1549 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 -1.3549 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 -1.5214 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 -0.7408 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0634 0.1668 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 1.5248 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 0.5921 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 1.9151 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 -1.7798 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 -1.8541 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5350 -1.1093 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 0.3761 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 0.2049 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6056 1.7469 1.4898 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