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
2.4164 1.2405 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 0.4887 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 -0.3010 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8651 -0.2272 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 -0.5934 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 1.1036 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -1.2613 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 0.4414 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 -0.3584 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 -0.4363 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 -1.1918 1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 0.3741 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 0.2826 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 1.2253 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 0.6162 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3073 -1.1635 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 -1.3025 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 -1.1598 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 0.3344 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 1.8086 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 1.5671 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3998 0.9270 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -2.2347 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 -0.9235 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -1.2852 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 1.0602 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 -1.0005 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 2.0659 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 0.6419 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 1.5960 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 0.8375 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 1.5559 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 -0.1805 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 -1.6890 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 -1.7069 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 -1.1513 -1.4729 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