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
-6.0179 0.8656 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 0.5113 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 0.6164 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 0.3727 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -0.7276 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 -1.8031 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 -0.6856 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 0.4339 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 0.4874 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 1.5751 1.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -0.6206 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 -0.7033 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 0.1986 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0189 -0.2063 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 0.0586 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 -0.8108 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7089 0.4057 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1771 0.4546 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0612 1.9619 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 1.2589 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -0.0150 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8535 1.6661 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 -1.5799 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 1.3213 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3300 -1.7549 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -0.3674 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 1.2488 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -1.2959 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 0.2440 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 0.2968 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4487 -0.4658 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6128 1.0455 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 -0.5590 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -0.9620 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -1.6534 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5865 -0.8126 -1.4837 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