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
2.0548 -2.1115 0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 -0.9550 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 0.0503 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 -0.0889 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5323 -0.6943 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 1.3048 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -0.9463 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 -0.6400 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 0.5787 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 0.8131 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1015 1.9891 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 -0.2458 -0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 0.0561 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -1.2121 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 0.9991 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 0.6534 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -0.3497 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 -0.4062 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -1.7894 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0112 1.6199 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0356 1.3122 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 2.0620 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 -1.9586 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 -0.4796 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 -1.0479 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4565 -1.4784 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 1.3910 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6997 -1.0320 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3408 -1.9873 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 -1.5646 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 0.4601 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 1.8643 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 1.4122 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 0.0601 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8695 1.6844 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 0.6769 0.9763 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