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
-6.0918 -0.5574 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6565 -0.1033 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 -1.0943 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -0.6952 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -0.4580 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -0.6086 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 -0.0428 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 0.1077 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 0.5292 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 0.6702 -1.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 0.7683 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8233 1.1711 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 0.1128 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 -1.1974 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1233 0.4594 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 1.2131 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2634 -1.3946 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4586 -0.8213 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7788 0.2635 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 0.1021 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 -2.0965 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -1.2132 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 0.1368 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -0.0725 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 1.2985 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 2.1129 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 -0.0291 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9349 -1.1259 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 -1.5211 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -1.9967 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 0.0995 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5855 -0.1226 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 1.5454 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 1.2417 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6467 2.0883 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6634 1.2298 -1.0840 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