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
4.0630 -2.0521 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 -0.9871 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 0.4070 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 0.5128 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 1.6641 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 2.6483 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 1.6772 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 0.6267 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 0.6763 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 1.7208 1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 -0.4382 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 -0.5051 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 0.5309 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 0.2736 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7355 0.3937 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 -1.1643 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 -2.4809 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 -2.8860 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -1.6154 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 -1.0554 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 1.1494 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 0.5862 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 2.5752 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -0.2601 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9271 -1.5189 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -0.3132 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 1.5566 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3124 1.0019 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 0.4398 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0134 -0.7723 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 -0.3720 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 0.1896 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 1.3658 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 -0.1619 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 -1.6251 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -1.7878 -1.4977 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