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
-2.3128 -1.1112 -1.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7674 -0.3642 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 0.3065 0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 0.1588 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -1.2768 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 0.6743 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 0.9747 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 -0.2257 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -0.8697 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 -0.7168 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -1.3269 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 0.0981 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 0.2249 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6006 -1.1080 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 1.1159 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 0.8977 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0998 -1.6500 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -1.9450 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 -1.4183 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -0.2060 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 1.2643 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 1.2625 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 2.0499 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 0.8437 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 0.5424 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 0.4392 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 -1.5070 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 -1.0855 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -1.8788 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -1.3553 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 0.5233 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 2.0067 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 1.4503 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 1.3704 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 1.6987 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 0.1428 -1.9659 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