Monomers
Diisobutyl fumarate
Identifiers
IUPAC name
bis(2-methylpropyl) (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InchI Key
RSRICHZMFPHXLE-AATRIKPKSA-N
SMILES
CC(COC(=O)/C=C/C(=O)OCC(C)C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OCC(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
1.941
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
-6.1065 0.6302 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 0.6711 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 -0.6936 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 -0.8136 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -0.6669 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 -0.3925 -0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -0.8056 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -0.6525 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -0.7819 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 -1.0494 2.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 -0.6051 0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 -0.7048 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 -0.4454 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4993 -0.5495 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 0.8806 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6893 1.7595 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8269 0.9112 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 -0.4310 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1643 1.2688 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 0.9006 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6388 -1.4330 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 -0.8913 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -1.0361 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -0.4187 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 -1.6297 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 0.1356 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 -1.2441 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6345 -1.5816 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6437 0.1287 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2845 -0.3906 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 1.6816 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 0.8197 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 1.1837 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6864 1.9304 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 2.7426 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 1.5725 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
2 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
3 21 1 0
3 22 1 0
7 23 1 0
8 24 1 0
12 25 1 0
12 26 1 0
13 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