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
-4.1611 1.3166 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 0.6753 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -0.6466 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 -0.4707 -0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -0.7193 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3569 -1.1244 -3.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 -0.5239 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 -0.0995 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 0.1039 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -0.1163 -2.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 0.5451 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 0.7759 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -0.1337 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -1.5853 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 2.1958 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -1.6954 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 1.5370 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 0.7349 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 2.3175 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3438 1.3660 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6804 0.5500 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -1.0044 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -0.7211 -3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 0.1047 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 0.5265 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 0.0828 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 0.1169 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 -1.8040 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 -1.9325 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 -2.1601 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7362 2.6794 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 2.8556 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 2.2578 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 -1.6545 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -2.6913 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -1.6589 0.9905 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