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
6.1819 -0.4805 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 0.1201 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 -0.5786 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 -0.2595 1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 -0.3722 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 -0.8680 -1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2642 0.0486 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -0.0916 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 0.3213 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 0.1853 -2.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 0.8810 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 1.2912 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 0.1831 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 -0.9131 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 0.7466 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9035 -0.0318 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5138 -1.2932 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0403 -0.9096 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9046 0.3568 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 1.2208 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -1.6827 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 -0.3688 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 0.4819 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 -0.5197 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 2.0825 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 1.7555 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 -0.2388 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -1.7458 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2987 -0.5092 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 -1.2927 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8984 -0.0584 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2849 1.5746 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4973 1.0998 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 0.6952 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -1.0710 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9805 0.2410 -1.2243 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