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
4.6019 0.3057 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 0.9680 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 0.1286 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -0.5269 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -1.5226 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 -2.0008 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 -2.1139 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 -1.8260 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -0.8159 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 -0.0412 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 -0.6534 2.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 0.2889 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 0.1090 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 1.1886 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 -1.2570 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 2.2435 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 0.1859 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 0.9994 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8325 -0.6025 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 1.3595 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.6728 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 0.7803 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 -2.9396 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -2.4042 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 0.0991 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 1.3274 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7156 0.2043 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2155 2.0682 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 0.8047 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 1.3268 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -1.8611 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1202 -1.7595 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 -1.1249 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 2.4644 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 2.1497 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 3.1203 -1.1503 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