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
3.9349 -1.0790 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 -0.0513 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 1.2963 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 1.4717 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 1.0668 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 0.4275 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 1.3805 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 1.0860 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 0.3590 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -0.1206 1.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7309 0.1356 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 -0.5808 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 -0.6653 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -1.3987 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3210 0.7716 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 -0.6483 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 -1.9053 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 -0.7922 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.6187 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6695 0.1019 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 1.8243 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 1.8890 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 1.9622 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 1.4363 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 -0.0094 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 -1.5953 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 -1.1586 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9538 -1.3468 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 -0.9097 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6044 -2.4364 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 0.8536 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8613 1.4469 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 1.0854 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 0.1930 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 -1.4383 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4201 -1.0323 -1.4672 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