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
-5.1472 -0.0276 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 -0.0759 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3224 -1.2730 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -1.5183 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8700 -0.8390 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 0.2394 -1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -1.2992 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4916 -0.5786 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -0.9838 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 -2.0549 1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 -0.2301 0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2091 -0.5975 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2036 0.4524 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 1.7768 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2531 0.5212 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 1.2265 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 -0.2365 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 1.0007 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 -0.7119 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 -0.2136 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 -2.2077 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -1.2549 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4747 -2.2171 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 0.3393 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 -0.6748 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 -1.5903 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2348 0.2068 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3390 2.5946 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 1.9348 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 1.8312 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 1.1153 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 1.0289 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 -0.5252 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5184 1.9428 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8950 1.7996 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 1.0994 -1.8471 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