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
5.3053 0.7839 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2399 0.6165 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 -0.6269 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 -0.4246 0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -0.3216 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 -0.4039 -1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 -0.1135 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -0.0110 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 0.2010 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 0.2870 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 0.3104 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 0.5104 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9903 -0.7038 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3415 -0.4694 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 1.7917 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1022 -1.8579 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -0.2180 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 1.0878 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 1.5271 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 0.5624 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 1.4966 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 -0.6862 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 -0.0390 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4083 -0.0779 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 0.5596 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -1.5392 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -0.9957 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 0.4648 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1529 -0.3372 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0483 -1.2847 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 2.0425 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 1.7457 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 2.5913 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 -2.6811 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2031 -1.6211 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8024 -2.1660 1.2387 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