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
-3.9848 -1.8073 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -0.4978 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 0.6864 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 0.6727 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 1.7086 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 2.6291 1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1998 1.7709 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 0.8301 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 0.9098 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 1.8836 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 -0.0387 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -0.1841 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -0.3750 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 -1.6447 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0086 0.7265 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 -0.4233 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9654 -1.6549 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 -2.0633 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 -2.5711 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3754 -0.4930 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 1.5958 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9625 0.6634 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 2.6392 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1135 -0.0045 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 0.5950 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 -1.1349 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 -0.5952 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 -2.3838 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 -1.9432 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.3341 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 0.5382 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 0.7270 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1415 1.7330 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 -0.2469 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 0.4480 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 -1.3615 -0.0742 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