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
2.1598 1.9945 0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 0.8847 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 -0.1025 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 0.1230 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -1.1911 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 0.3899 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 1.1903 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 0.6161 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -0.5655 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -0.8143 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -1.9605 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 0.1289 0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 -0.0887 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 -1.1958 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 -0.4285 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 1.2132 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5736 -1.9590 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 -1.0271 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9996 -1.5686 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -0.3502 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 0.2581 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 1.4175 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 1.2044 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 0.9164 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5452 2.1885 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 1.4167 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 -1.3309 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 -0.7836 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 -1.5912 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9300 -1.9916 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2296 0.2712 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7007 -0.3468 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 -1.4966 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6243 0.9997 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 1.7221 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 1.8573 -0.2171 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