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
-4.0524 -1.8956 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5705 -0.5728 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0825 0.5912 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 0.6444 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 1.6895 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 2.6043 -1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 1.7511 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 0.8220 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 0.9593 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 1.9657 -0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 0.0332 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 0.2083 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 0.1606 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -1.1888 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 -0.9099 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 0.6212 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9059 -1.9550 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7582 -2.7262 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 -2.1628 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 -0.6255 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 -0.4120 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 1.5168 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 2.5951 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 -0.0495 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 1.1592 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 0.2891 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 0.9937 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 -1.1030 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -1.7021 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -1.8821 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6511 -0.7797 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 -0.8570 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 -1.8733 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0537 -0.0219 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4713 1.6704 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 0.4420 1.3074 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