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
5.9710 -1.2049 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -0.6308 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 -1.0119 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -0.4681 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 -0.7552 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 -1.5735 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2420 -0.1540 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -0.4653 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 0.1326 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -0.1888 -2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 1.0207 -0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 1.6808 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8153 0.9508 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2606 -0.0508 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8293 0.3218 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 0.8813 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5275 -0.8379 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 -0.8829 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 -2.3014 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 -1.0040 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 -0.5634 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 -2.1319 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 0.5476 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -1.1602 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 2.4128 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 2.3990 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6651 1.7049 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3715 -0.3008 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 0.3335 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 -1.0151 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7647 -0.2887 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9031 1.1444 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 -0.2859 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 1.1966 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 1.2769 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 1.2717 0.2341 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