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
-2.0808 -0.9478 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 -0.1598 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 0.3729 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 0.0164 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 0.7721 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5434 -1.4666 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 0.4037 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 0.2121 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 -0.2886 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 0.1028 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 0.9090 -1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0188 -0.3840 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -0.0076 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5329 1.4825 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -0.4306 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 -0.7118 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2247 0.8638 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3202 0.3133 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8473 1.8021 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 -1.9843 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -1.9512 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 -1.6645 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 0.7151 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 -0.4418 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 1.2861 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3810 0.8998 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 -0.9833 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 2.0309 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 1.6866 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 1.8082 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 -1.3729 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 0.3241 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -0.5956 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -0.5702 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 -1.7807 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3223 -0.2600 0.7012 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