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
4.6000 1.4806 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 0.5571 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 -0.6174 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 -0.2386 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 -1.2259 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -2.4217 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 -0.8896 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 -1.8142 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 -1.4668 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7736 -2.3737 0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 -0.1535 0.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 0.2671 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 -0.1780 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 0.4184 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 0.1798 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 1.3457 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 1.9044 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 0.9487 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 2.3493 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0172 0.1523 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 -1.2124 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -1.3001 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 0.1492 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -2.8510 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 1.3494 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.2190 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5241 -1.2742 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 1.4657 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 0.3590 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -0.2269 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6655 -0.5727 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 0.2251 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 1.1382 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6014 0.8805 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 1.4982 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3948 2.3670 0.6209 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