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
5.9037 -0.3134 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 -0.2933 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 -0.1167 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -0.0910 1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7466 0.8946 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 1.8052 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3142 0.9060 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 1.8343 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 1.8798 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2571 2.7775 -1.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 0.9301 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 0.9314 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 -0.2712 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9692 -0.3296 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 -1.5153 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -1.5688 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1576 -1.3879 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1315 0.3231 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4644 0.0834 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 0.5281 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 0.8498 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 -0.8938 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2852 0.1515 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 2.5925 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 0.7008 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 1.8679 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 -0.2251 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 -1.2544 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 -0.2345 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 0.5199 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 -1.5120 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 -2.4400 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 -1.3975 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1188 -1.4702 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 -1.8650 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 -2.3966 -0.0535 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