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
5.6496 0.9185 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2091 -0.1162 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 -0.5345 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 0.5732 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 0.3753 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -0.7944 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 1.4777 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 1.4368 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 0.3338 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 -0.8617 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 0.5706 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -0.5140 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1910 0.0428 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 -1.0167 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4531 0.7014 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 -1.3750 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 1.8957 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 1.0231 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6662 0.6058 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 0.3303 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 -1.3043 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 -0.9848 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 2.4584 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 2.4153 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -0.9830 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -1.3193 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 0.8311 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1371 -0.4906 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4667 -1.6384 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 -1.6369 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 1.1766 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7911 -0.0910 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2322 1.4768 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0716 -1.6615 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1125 -1.1742 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -2.1466 0.9633 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