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
6.0807 0.0746 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6326 -0.2995 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 0.9386 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 0.5999 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 1.5383 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 2.7112 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 1.0954 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 -0.1511 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 -0.5149 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -1.6963 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 0.4074 -0.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 0.3346 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7248 0.0789 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1574 0.0563 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 -1.0874 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 -1.3467 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 0.1308 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1707 1.0891 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5422 -0.7104 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 -0.6337 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 1.3243 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 1.7579 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 1.8124 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 -0.9139 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 1.3372 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 -0.3681 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 0.9870 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2477 -0.6642 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3108 1.0676 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 -0.0656 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.8777 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 -2.0686 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3804 -1.2251 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3693 -2.0755 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -0.8094 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 -1.8336 -0.1126 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