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
2.7655 -2.0622 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -1.1732 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 0.0565 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 0.2469 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 0.0489 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 1.6863 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 -0.6366 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 -1.4179 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -0.4947 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 -0.7817 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 -1.9155 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 0.1760 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -0.0136 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 -0.3641 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 1.2889 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4373 -1.1186 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -0.9937 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 0.6975 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 0.3418 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 1.9709 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 2.3784 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 1.8592 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 -0.1015 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 -1.5619 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0918 -0.8889 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 -2.3807 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 0.5042 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 0.4026 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 -1.3560 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 -0.3859 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7753 1.2082 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 1.6145 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 2.0574 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5521 -1.0391 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -2.1255 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 -1.0089 -2.3136 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