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
-2.2307 -1.9053 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -0.8491 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 0.1364 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 -0.0228 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -1.2024 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 1.2815 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 -0.2118 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 -0.5978 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 0.5280 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 0.7733 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 1.8568 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -0.1621 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 0.0370 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 -1.2326 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 1.1894 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 0.2240 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8994 -1.9874 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9764 -0.8371 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -1.6836 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 1.1937 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 2.0865 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 1.4958 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 0.2729 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 0.3109 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 -1.2700 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 -1.4032 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 1.2886 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5787 -1.0396 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -1.5172 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 -2.0619 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6573 1.4523 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 2.0948 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 0.9352 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 0.7147 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 0.8675 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 -0.7556 -1.5103 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