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
-2.1075 -0.1159 2.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 0.0119 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 0.1538 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9820 0.1690 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 0.3456 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 1.3260 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 -1.0940 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 0.0133 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 0.1483 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 0.1496 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 0.2800 -2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 0.0122 0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 0.0122 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 -1.1169 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 1.3212 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 -0.2973 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9079 1.4098 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4301 -0.3626 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 0.1663 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 1.8004 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 1.0310 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8169 2.1363 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 -1.3475 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 -1.9721 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -0.9714 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 -0.1004 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 0.2590 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -1.9603 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3062 -0.7654 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3845 -1.4428 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 1.1209 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 2.0812 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 1.6631 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 -1.2406 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 0.4813 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -0.4560 1.0051 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