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
5.2046 -0.4938 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 0.6045 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6173 0.2605 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -0.0807 -0.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 -1.0896 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -2.0161 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -1.1768 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 -0.2206 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 -0.2782 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 -1.2218 1.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 0.7077 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 0.9695 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 0.0657 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 0.6101 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8091 -1.3917 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 1.0622 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 -0.5468 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2581 -1.4598 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2630 -0.2636 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 1.5189 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 1.0957 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -0.6383 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -2.0372 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 0.6042 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 1.0702 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 2.0097 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 0.1424 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5499 0.0772 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2127 1.6886 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9904 0.4273 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 -1.9777 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8063 -1.8931 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7817 -1.5196 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 1.0613 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3319 2.0396 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7789 0.3231 -1.0006 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