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
5.3813 -1.2562 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 -0.9488 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 0.5533 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 0.7668 0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 2.0437 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6124 2.9812 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 2.2532 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 1.2184 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 1.4313 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 2.5952 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 0.3779 -0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 0.5775 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 -0.7983 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 -1.4158 -2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 -1.6083 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -1.4269 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -0.8545 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5301 -2.3530 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0704 -0.8422 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 -1.4582 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9936 0.9978 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2557 1.0633 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 3.2420 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 0.1945 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 1.2517 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4580 0.9715 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6934 -0.7141 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 -1.1070 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -1.1029 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 -2.5117 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 -0.9114 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 -2.2372 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -2.2384 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 -1.0379 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -0.9347 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -2.5319 -0.5441 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