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
5.4850 -1.3283 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 -0.3707 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1897 0.3591 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 1.2870 1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 0.9130 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -0.3214 0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 1.9177 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 1.7609 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 0.5454 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -0.5967 0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 0.5700 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 -0.6173 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 -0.3654 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 -1.6912 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2566 0.5180 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 0.5552 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4003 -0.7997 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2613 -2.2316 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -1.6422 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -0.9756 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 -0.3652 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 0.9173 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 2.9680 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 2.7114 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -1.0526 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 -1.3673 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2505 0.1506 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6142 -1.6901 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 -2.4795 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5745 -1.8842 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 0.7122 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 -0.0022 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 1.5129 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 0.8288 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 1.4447 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 0.1089 -2.3684 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