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
6.0684 -0.1503 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6821 -0.2010 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 1.1719 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 1.3156 -1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 1.0144 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 0.5312 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 1.2561 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 1.0543 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 0.5306 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 0.1527 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7226 0.3970 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 -0.1208 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9193 -0.0941 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0074 -0.9746 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -0.5992 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 -1.0942 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2253 -1.0563 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8693 -0.0599 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 0.7624 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 -0.7004 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 1.7825 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 1.7097 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 1.6826 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 1.3275 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 -1.1587 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 0.5061 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2271 0.9520 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 -2.0209 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0776 -0.7544 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9173 -0.7989 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 -0.2756 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8293 -0.1773 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8643 -1.7068 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -0.6867 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 -1.5428 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 -1.9738 0.9068 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