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
6.2043 0.6367 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 0.1715 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 1.0414 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 0.7225 0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 0.8005 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 1.1790 -1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 0.4622 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 0.0676 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -0.2701 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -0.1648 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -0.6843 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 -1.0330 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -0.0340 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 0.6118 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 -0.7002 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 -1.2720 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5626 1.4151 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8901 -0.2313 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2459 0.9790 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 0.2947 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1403 0.9138 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 2.1098 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 0.5413 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 0.0011 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 -1.9444 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 -1.4138 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 0.7956 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 1.4889 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 -0.0483 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.0886 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3758 -1.4651 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 -1.2056 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0014 0.0784 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 -1.4609 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 -1.9662 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3356 -1.5054 1.1716 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