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
4.8482 -0.9228 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 0.4918 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.5209 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 0.0557 -0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 0.6658 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 1.6365 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 0.2595 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 0.8605 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 0.4048 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 0.9908 1.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -0.6421 0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 -1.2297 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 -0.4732 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -1.4429 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 0.7293 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1756 0.9146 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 -1.5531 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -1.4158 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 -0.8975 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 1.2139 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 1.5508 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 -0.1223 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 -0.5923 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 1.6961 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 -1.5766 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 -2.1628 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 -0.2584 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5503 -2.4306 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -1.4769 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7281 -1.0875 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 0.9705 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 1.6497 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 0.5778 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7635 0.0629 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6954 1.2829 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1052 1.7501 -0.8089 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