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
6.0593 0.1559 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 -0.0284 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 0.1778 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3526 0.0507 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 0.7620 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 1.7658 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 0.3868 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 -0.6716 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 -1.0444 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 -2.0533 -0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4409 -0.2868 0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -0.5773 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 -0.5333 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 0.8578 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0785 -0.8052 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 0.8217 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2224 -0.7651 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 0.3612 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 0.9768 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6612 -1.0975 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8523 1.1978 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 -0.5163 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 0.9766 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 -1.2699 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 0.1543 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8033 -1.6116 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -1.2728 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 1.1336 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0839 1.5473 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0794 0.8277 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6150 -1.4820 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0953 -1.3286 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6445 0.1354 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 1.9048 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 0.6663 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 0.4836 1.9784 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