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
-5.0639 0.1012 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 0.9511 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 1.0656 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6788 -0.1744 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 -0.1562 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7196 0.9480 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 -1.3608 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -1.6039 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -0.6749 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6104 0.5480 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -1.1235 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -0.4497 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 0.0515 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 1.0174 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2172 -1.1312 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4579 0.4240 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -0.4880 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 0.7573 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2097 -0.5891 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 1.9598 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 1.7098 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 1.4655 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 -2.2846 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -2.6854 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 0.3943 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 -1.1464 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7812 0.5599 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 0.6132 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6399 1.9048 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 1.4890 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4890 -1.9784 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0761 -0.8705 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 -1.3930 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 1.1751 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -0.5431 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5425 0.3342 -0.5051 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