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
-6.4232 0.8998 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 0.2602 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 1.1853 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 0.7550 -1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7411 0.5076 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 0.7075 1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 0.0044 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 -0.1979 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 -0.6918 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -0.9223 -1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 -0.9031 1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 -1.3755 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 -0.4663 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9706 0.9136 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2127 -1.1174 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 -0.2409 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4647 1.8348 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6064 1.0852 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1438 0.1937 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1446 -0.6534 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 2.1966 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 1.5133 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -0.1896 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -0.0058 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 -2.3923 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4951 -1.4504 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 -0.4323 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0520 1.2397 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 0.9817 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 1.6480 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9165 -0.4591 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -1.2252 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1210 -2.1103 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 -0.7074 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5194 0.6029 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -0.9884 0.9365 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