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
2.0999 0.8734 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 -0.0451 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 -0.7170 0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 -0.3217 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 1.1402 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 -1.1060 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 -0.4710 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 -0.3673 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 0.2838 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -0.0624 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 -0.9778 1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 0.5806 -0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 0.2361 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 -1.1831 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 0.5704 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2161 1.1267 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 1.7970 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 1.4689 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4548 1.3079 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1959 -1.2610 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8315 -0.5197 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -2.0612 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 -1.1960 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 0.4939 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 -0.8514 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 -1.1721 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 1.0636 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -1.8645 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 -1.2519 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 -1.5300 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4458 1.0025 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 -0.3348 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6895 1.3252 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 2.1514 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 1.0519 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2391 0.8205 -1.7525 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