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
4.1960 1.8654 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 1.9639 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 0.7554 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 0.6270 -1.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6964 -0.5051 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 -1.4271 -0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 -0.6382 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 -1.7440 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4031 -1.9287 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -2.9599 1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -0.9245 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 -1.0511 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 -0.0259 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1791 -0.1289 3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 -1.0015 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 0.9390 -3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 1.9300 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 2.6915 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 0.9253 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 1.9976 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 2.9173 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -0.1291 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 0.1642 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 -2.5382 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 -2.0582 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 0.9816 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1209 -0.2698 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7926 -0.1396 4.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 0.7590 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5564 -1.0609 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 -0.0065 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -1.1326 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 -1.8334 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 2.0105 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 0.5023 -4.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 0.4730 -4.0147 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