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
-2.1792 -0.9749 -1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 -0.2468 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 0.4536 0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 0.3716 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 1.2777 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 0.9228 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -0.9972 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -0.1772 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 -0.8628 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 -0.8145 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 -1.4833 -1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.0376 0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 -0.0136 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 0.9035 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 0.5072 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4670 -1.4002 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 1.5963 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8382 0.6685 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 2.1037 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 0.8757 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2606 0.3727 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 2.0217 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2616 -1.6991 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 -0.9100 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -1.3833 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1113 0.4374 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -1.4922 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0013 0.3946 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 1.0401 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 1.9050 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 0.7011 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1396 1.4422 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 -0.2211 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 -1.9577 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 -1.9573 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 -1.3666 1.3667 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