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
-2.0461 -1.3954 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -0.1371 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 0.6877 -0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 0.0440 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 -0.8422 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -0.7201 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 1.1122 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 0.3883 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -0.3967 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 0.1363 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 1.3690 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -0.7044 0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 -0.3193 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 -1.6073 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5004 0.4449 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6781 0.4738 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6255 -0.8776 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 -1.8825 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 -0.4134 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 -1.7246 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8663 -0.1663 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 -0.7888 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1778 1.9136 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3192 0.6035 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 1.5185 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4545 1.4838 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -1.4656 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -2.2861 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -2.0444 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1210 -1.3894 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 1.5110 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 -0.0703 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 0.3699 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 1.4910 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 0.5937 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5089 -0.0453 -1.2849 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