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
-6.6183 0.1790 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 -0.4574 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 0.6382 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 0.0389 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 0.7433 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 2.0172 -0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4127 0.1190 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 0.8543 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 0.2520 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -1.0004 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 0.9708 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 0.7237 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 0.1868 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5991 -0.0066 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -1.1049 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 -1.3164 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3756 -0.6164 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6443 0.8193 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7559 0.8279 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 -1.0557 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 1.2826 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3206 1.2447 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -0.9460 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 1.9321 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 0.0657 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 1.7215 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 0.9339 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1442 0.2481 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9283 0.6845 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7698 -1.0648 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 -0.9061 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 -1.5546 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -1.8572 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -1.2634 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1998 -0.9494 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 -2.3842 0.4572 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