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
-2.2393 1.4825 1.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 0.5458 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -0.3617 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9271 -0.2030 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 1.0928 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 -1.3230 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 -0.3699 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 0.4355 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -0.5533 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -0.6512 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 -1.5627 -1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 0.2774 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 0.2549 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 0.3514 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 -1.0196 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 1.4018 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2479 1.9660 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5591 0.9961 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 1.2069 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 -0.9569 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 -2.1981 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 -1.5825 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 -0.8323 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 0.6128 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 -1.0387 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 1.1868 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -1.2620 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 1.2050 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6641 0.4752 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -0.6326 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 -1.8193 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 -0.9109 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -1.2382 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 1.5339 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 2.3468 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 1.1442 2.1636 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