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
2.8459 -0.6191 1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -0.3913 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 -0.3014 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 -0.4555 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 0.5461 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 -0.2367 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 -1.8432 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 -0.2311 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2643 0.0057 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 0.1631 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 0.0735 1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 0.4152 -0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9922 0.5588 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 0.8264 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 1.6733 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 -0.7575 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 0.2914 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 1.5820 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7360 0.5210 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9636 0.8396 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 -0.7470 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -0.6559 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -2.0381 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 -1.9215 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -2.5573 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 -0.3148 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 0.0843 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 1.2031 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9453 -0.1128 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 1.5887 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5014 2.5081 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 2.1513 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.2959 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 -0.6551 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5551 -0.9468 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 -1.5425 0.2367 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