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
-4.6916 -1.0383 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1309 -0.5545 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 0.5418 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 -0.0740 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 0.6590 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 1.8540 -0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 0.0435 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5875 0.7900 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 0.1864 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 -1.0148 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 0.9485 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 0.5371 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 0.1945 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 -0.8956 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4202 -0.1780 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 -0.0905 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 -1.9585 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 -1.4018 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 -0.2675 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0051 -1.4104 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 1.3376 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 0.9709 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -0.9840 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 1.8360 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -0.3034 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 1.3830 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 1.1279 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 -0.6458 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -1.0998 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 -1.8797 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4411 -1.2754 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0651 0.0672 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6867 0.3908 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1858 -0.9006 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9108 0.1800 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6272 0.8217 -0.1918 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