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
2.3065 -1.6085 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 -0.6662 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 0.2656 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 0.1245 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5238 1.2945 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -1.1357 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4699 0.2275 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 -0.4951 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 0.5118 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 0.6438 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 1.5980 1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 -0.2737 -0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 -0.1372 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4322 1.1572 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 -1.2813 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 -0.2828 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5704 2.2166 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 1.0011 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 1.4576 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5350 -1.0232 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -1.1340 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 -2.0503 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5653 0.3707 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -0.6745 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 1.1481 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 -1.2419 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 1.2391 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 1.8204 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 1.6793 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 0.9732 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5185 -0.9777 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 -2.1971 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 -1.5261 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 0.3055 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5833 0.0387 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4582 -1.3679 1.4911 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