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
2.1189 1.2467 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 0.0759 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 -0.7194 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2982 -0.2073 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3983 0.2092 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2938 -1.3336 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 0.9527 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 -0.4233 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 0.3220 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -0.1867 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -1.3656 -0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 0.6018 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 0.1927 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 -0.2372 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -0.9362 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1731 1.3886 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4433 0.0500 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 1.2963 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 -0.2974 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -2.2644 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 -1.1349 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 -1.4744 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 0.8803 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.9803 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 1.9390 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 -1.4345 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3262 1.3377 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 0.1126 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 0.2888 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -1.3182 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 -1.8085 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7014 -1.2590 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -0.6264 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 2.2932 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8184 1.1962 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 1.6631 -0.8229 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