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
-4.7095 -0.6255 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5979 0.7415 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 0.8097 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 0.4634 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8113 -0.7028 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4624 -1.7554 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3393 -0.7118 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 -1.8260 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 -1.8368 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 -2.9303 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -0.6617 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 -0.7873 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 0.5043 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1632 0.1894 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 1.5092 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9971 1.3071 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6118 -0.6866 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 -1.3507 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 -0.8508 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 1.4112 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 1.8755 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 0.2329 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 0.2026 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -2.7360 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 -1.3080 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 -1.4549 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 0.9608 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7747 1.0631 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3770 -0.1652 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 -0.6820 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9824 1.2528 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 1.6796 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 2.4887 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8373 2.3195 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5159 1.3977 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5489 0.6628 0.1764 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