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
2.2227 -1.7272 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6976 -0.6406 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 0.4245 -0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 0.3048 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 1.6742 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 -0.6408 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 -0.0957 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 -0.5007 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 0.6455 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 0.7483 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 1.8228 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -0.3477 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9268 -0.3487 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4182 -1.7467 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 0.0544 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 0.5881 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6654 1.6032 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 2.1048 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 2.3300 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5940 -0.4925 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -0.3412 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -1.6892 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 0.3284 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.3803 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 -1.1846 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -1.3436 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 1.5388 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2424 -2.0486 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 -1.7947 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 -2.4873 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3650 -0.3118 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6079 -0.3556 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.1585 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 1.6304 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 0.2455 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 0.5146 -1.5232 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