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
4.7072 -1.1329 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 0.0458 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -0.2580 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5084 -0.4787 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 0.4924 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 1.6262 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 0.1899 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 1.0821 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 0.8053 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 1.6927 -1.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 -0.3866 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7570 -0.7033 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 0.2089 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 0.1606 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1710 -0.1819 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1548 0.2102 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -2.0287 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 -0.9218 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 -1.2808 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 0.9326 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -1.1523 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 0.5758 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0130 -0.7999 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 2.0391 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 -1.7292 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 -0.7226 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 1.2550 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 1.1893 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 -0.3424 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4736 -0.3996 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8326 0.7064 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6409 -0.8168 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 -0.7033 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8248 0.6747 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5261 -0.7597 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1394 0.9115 1.4435 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