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
-4.9467 -1.4579 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 0.0214 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 0.3215 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 -0.1328 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 0.0731 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 0.6351 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -0.3807 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -0.2622 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 0.3137 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 0.8524 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 0.2997 1.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 0.8526 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 0.2265 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 -1.2540 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5900 0.8944 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 0.6866 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 -1.9578 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -1.9588 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9262 -1.6447 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 0.4452 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 1.3925 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -0.2297 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 -0.8905 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 -0.6870 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 1.9764 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 0.7155 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 0.2538 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9846 -1.3843 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -1.8043 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3514 -1.5699 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0107 0.4113 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 0.8732 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 1.9579 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 0.3262 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 1.7756 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 0.3099 -0.5258 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