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
-2.0895 0.7612 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 0.0236 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -0.4769 -0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 -0.1960 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 -0.9415 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 1.2772 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 -0.6638 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 -0.2692 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 0.2374 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -0.0668 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -0.8009 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 0.4378 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 0.1789 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 0.6797 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 0.9116 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 -1.2844 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2494 -1.0471 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7518 -1.9057 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -0.3152 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7151 1.4583 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1330 1.5998 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 1.8432 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 0.2139 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -1.3851 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 -1.1739 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 -0.8959 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 0.8732 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 0.8644 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 1.6916 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 0.0349 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 0.2144 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 1.4011 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 1.6995 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -1.6971 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8416 -1.8422 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -1.4398 0.7738 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