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
1.4596 -1.0900 2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 -0.6774 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 -0.7658 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 -1.2734 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 -0.4933 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6546 -2.7247 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 -1.2397 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 -0.1321 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -0.0659 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 0.4823 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 0.5370 1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 0.9406 -0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 1.4473 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 1.8974 -2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4723 0.2953 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0490 2.5377 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 0.5838 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -0.9416 2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4028 -0.7005 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -3.1298 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 -2.8070 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 -3.3482 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 -1.2084 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -2.1649 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 -0.3970 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 0.2078 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 -0.4096 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 2.4496 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 2.5370 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 0.9757 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8903 -0.6129 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 0.4705 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 0.2503 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 2.1730 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 3.0866 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 3.3103 -1.0970 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