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
-6.5703 0.5748 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 0.7893 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 0.1894 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 0.4664 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 0.0366 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 -0.5800 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 0.3074 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 -0.1347 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 0.1192 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 0.7368 -1.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 -0.3227 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 -0.1340 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3144 -0.7840 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 -0.1370 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5776 -0.4414 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5221 0.2563 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0569 -0.3586 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3669 0.4235 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2876 1.4118 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2137 1.9038 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8865 0.6693 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 -0.8756 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 0.8435 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.6734 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 0.9110 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -0.6935 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 -1.8778 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5457 -0.1606 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 -0.6703 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 0.9224 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8091 0.6223 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4157 -0.5709 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3658 -1.1297 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5003 0.6425 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7391 0.6305 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 -0.8634 -0.9042 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