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
-1.2705 -0.0514 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 0.2115 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 0.3274 1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 0.1538 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2386 0.3498 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 1.2325 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -1.2145 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5792 0.3986 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 0.3295 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 0.0535 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2367 -0.1813 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 0.0326 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 -0.2281 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 0.8257 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 -0.0891 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -1.5760 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2729 1.4073 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 -0.3784 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0282 0.2218 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 2.2197 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 1.1848 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 1.0176 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 -1.6619 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 -1.0953 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -1.8285 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0580 0.6281 2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 0.5171 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.4404 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4824 0.3147 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.4828 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9826 -0.0915 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4295 -0.9527 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3279 0.8473 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -2.3607 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -1.5830 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 -1.9042 -1.0881 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