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
-1.9584 0.6436 -1.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 0.1912 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 -0.0250 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2657 0.2040 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5576 1.6254 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 -0.6678 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 -0.1467 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -0.1019 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5599 0.1074 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 -0.1752 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 -0.6314 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0116 0.0508 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2784 -0.2194 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 0.6448 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -1.6846 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 0.1831 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 2.3087 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9504 2.0030 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 1.6744 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 -1.6126 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 -0.7833 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 -0.0499 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2125 -0.2356 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 0.6393 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 -1.0912 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4597 -0.4865 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 0.4917 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -0.0066 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 1.3317 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 1.2784 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2712 -1.8189 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -2.1788 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 -2.2000 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3092 -0.2682 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 -0.2782 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 1.2844 -1.1196 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