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
-4.6049 -0.6273 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -1.1718 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 -0.4723 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -0.5991 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9309 0.5322 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 1.6348 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 0.4434 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 -0.7008 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -0.7206 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -1.7896 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 0.4586 -0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 0.4647 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 1.0389 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 1.0488 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 1.1561 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 -1.1853 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 0.4250 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4741 -0.7110 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -1.2750 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 -2.2649 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9868 -0.9960 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 0.5613 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 1.3751 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 -1.6284 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -0.5890 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 2.0775 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 0.4471 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3505 0.0982 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2096 1.3157 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3037 1.8477 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 0.9796 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 0.6817 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 2.2475 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 -2.2390 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8702 -0.6734 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 -1.1902 2.0545 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