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
2.7079 1.5434 1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 0.8164 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -0.0676 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -0.1903 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6597 -0.5744 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 1.2157 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3725 -1.0830 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 0.9350 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 0.1936 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 0.3334 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 1.1826 1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 -0.4025 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 -0.2801 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 -1.2944 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -0.6865 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 1.0731 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 0.3227 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 -1.3055 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 -1.0948 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 1.7367 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7000 1.8282 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3085 1.1495 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6211 -0.9615 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3482 -0.7584 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 -2.1469 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0807 1.6541 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -0.5329 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -1.5076 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6434 -0.8519 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 -2.1837 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -1.0474 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -1.5168 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0416 0.1851 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 1.0143 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 1.5203 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 1.7819 -0.9338 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