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
-4.2966 -0.2419 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.1891 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 -0.8088 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6829 -0.8959 -0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 0.1627 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 1.2729 -1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 0.0553 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 1.0606 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 0.9169 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 1.8687 -1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -0.2699 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 -0.7767 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4795 -0.2825 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8013 -1.1100 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 1.1251 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1649 0.2529 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 -1.2773 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -0.1907 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 0.4406 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 1.2016 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 -1.7928 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -0.3942 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 -0.9001 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 2.0130 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 -1.9012 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.7966 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 -0.4536 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5194 -2.0817 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0309 -1.2289 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5728 -0.5627 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 1.9138 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 1.3428 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 1.2841 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6039 -0.7229 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 0.6156 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 0.9726 -0.8568 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