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
-6.0919 0.1775 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5926 0.3409 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 -0.8926 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -0.8159 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 -0.6557 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 -0.5716 -1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2825 -0.5817 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -0.4272 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -0.3451 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -0.1981 -2.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -0.4234 -0.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -0.3449 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 -0.4599 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 -0.3768 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 0.7210 1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2272 1.5957 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5840 1.1617 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4075 -0.4557 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4728 -0.3148 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 0.4900 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 -1.7599 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -1.0163 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 -0.6465 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -0.3531 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -1.1035 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 0.6473 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 -1.3667 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4385 -0.2026 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5705 -1.2861 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3744 0.5106 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 0.9528 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0244 1.6057 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 0.5358 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 1.4527 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0925 2.3101 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 2.0965 0.1492 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