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
6.0804 -0.1698 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6012 0.0555 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 -0.0435 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 0.1314 -0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 1.2986 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7244 2.1860 -0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 1.4589 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3016 0.4858 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 0.6741 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 1.7404 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -0.3181 -1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0232 -0.1917 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5844 0.0524 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0973 0.1658 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -1.1106 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 -1.0827 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3287 0.5239 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2785 -1.2186 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6548 0.2058 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5295 1.0350 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 -1.0573 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 0.6654 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 2.3811 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 -0.4179 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 0.5267 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 -1.1969 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 0.9794 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4808 1.1332 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4209 0.0767 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6253 -0.6234 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 -1.1431 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 -0.9383 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1925 -2.0652 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -1.8832 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -1.5682 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 -0.7478 2.2840 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