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
4.3756 1.3080 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 0.6738 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 -0.6747 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -0.7635 0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 -0.6541 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 -0.4556 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5833 -0.7660 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -0.6608 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 -0.7775 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -0.9745 1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 -0.6879 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -0.7473 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 0.2731 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 0.3571 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4546 -0.0735 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 0.6831 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 1.8006 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 0.6765 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 2.1798 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 1.3375 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 -1.4106 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8108 -1.0749 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 -0.9364 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 -0.4916 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 -1.7906 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 -0.7217 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9470 1.2851 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 1.0250 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3894 0.8827 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -0.6154 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8652 0.1334 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5623 -1.1162 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8970 0.6532 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8166 0.7913 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6981 1.5799 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7002 -0.2475 -0.2488 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