Monomers
DI-Sec-butyl fumarate
Identifiers
IUPAC name
dibutan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InchI Key
MWJNGKOBSUBRNM-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(CC)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
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
2.226
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
4.5913 1.9201 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 0.4479 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -0.3664 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 -0.1975 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 -1.2267 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2903 -2.3817 -0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 -0.9291 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 -1.8810 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 -1.6049 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 -2.5250 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -0.3448 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7528 -0.1303 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 0.2787 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7385 0.5369 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 0.8431 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -0.0565 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 2.0008 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 2.5135 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 2.2636 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 0.2796 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 0.1294 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 -1.4379 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 0.0623 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 -2.8864 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -1.0925 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 1.1998 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 -0.5149 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3426 -0.3758 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 1.2129 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 1.1184 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 0.5226 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 0.7193 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 1.8934 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7007 -0.4289 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 -0.5919 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6759 1.0297 1.7695 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
12 15 1 0
3 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 0
7 23 1 0
8 24 1 0
12 25 1 0
13 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