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
-4.9388 0.5758 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7335 0.6447 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -0.6650 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.1280 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -0.4421 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 0.6671 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 -0.9662 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -0.3188 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 -0.8777 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 -1.9938 0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9665 -0.1905 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 -0.8344 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 -0.0556 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2589 1.3043 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8039 0.1128 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1040 0.9259 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9168 1.6356 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9402 0.1134 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 -0.0432 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 1.5023 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 -1.4191 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -0.5601 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 -1.9178 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 0.6380 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8614 -0.9600 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 -1.8387 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -0.6178 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5122 1.3529 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2692 1.5679 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 2.0441 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0539 -0.8742 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1262 0.6947 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7730 0.6686 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 0.8259 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3498 1.9825 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8628 0.2204 -0.7764 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