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
-4.8991 -0.9542 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8427 0.4344 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 1.3506 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 0.9940 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 0.0107 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 -0.8283 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -0.0699 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 -1.0296 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8363 -1.1020 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 -2.0404 0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -0.2018 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 -0.0553 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 0.2782 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0928 -0.7072 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0538 0.4638 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2164 1.0754 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9249 -1.3442 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 -0.9991 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -1.6718 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 0.3413 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 2.3980 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 1.5198 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 0.6562 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -1.7540 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -0.9485 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 0.7660 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 1.3023 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 -1.7443 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 -0.5782 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1748 -0.5360 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 0.1460 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1188 1.4964 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9262 -0.2718 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9950 0.3429 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2505 1.2593 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2617 2.0010 -0.6718 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