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
4.6007 0.4552 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 0.4515 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 0.5680 -1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -0.5205 -1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -0.3149 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 0.8798 -0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 -1.4256 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 -1.4558 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -0.3891 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 0.8027 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -0.6021 0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 0.4243 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 0.3021 2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -0.9860 2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 0.3777 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 0.6079 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1911 -0.2978 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 1.4657 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 0.2733 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4598 -0.5024 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 1.2913 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 1.5079 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 -2.4275 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9950 -2.4726 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 1.4377 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 0.4523 3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 1.1350 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -1.7244 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 -1.3674 3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -0.8301 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 -0.0967 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 -0.2777 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 1.3756 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 1.5236 -3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0105 0.6464 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 -0.2875 -3.6757 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