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
4.2835 -1.2781 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 0.1770 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 0.4022 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 0.0841 -1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 0.7301 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0131 1.6313 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 0.3827 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 1.0149 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 0.6390 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 -0.2664 -1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 1.2352 -0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 1.0206 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 -0.2993 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -0.5793 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -1.4520 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 0.5648 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 -1.3900 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 -1.5579 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 -1.9540 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 0.7852 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 1.4474 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8516 -0.2629 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 -0.3934 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.7746 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 1.7882 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 1.2899 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1191 -0.1557 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 0.3815 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 -1.1264 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6478 -1.1381 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -1.1861 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -2.1037 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 -2.1585 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 1.6548 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2273 0.0389 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6422 0.2595 0.1933 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