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
5.9213 -0.8391 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -0.6486 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 0.2248 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 0.4920 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 1.7590 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 2.7270 -0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5222 1.9536 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 0.9058 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7100 1.0792 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 2.1996 0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 -0.0363 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 -0.0039 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 -0.6424 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8419 -0.6128 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 -0.6608 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1483 -0.4764 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3447 -1.6548 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4961 0.0979 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0332 -1.0783 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 -1.6413 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3815 -0.1450 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 1.1566 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 2.9688 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 -0.0817 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 1.0637 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 -1.6680 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 -0.0225 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2200 -1.6029 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0927 -0.5526 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2933 0.2135 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 -1.0754 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0471 -1.5014 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 0.1081 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -1.5843 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 -0.1230 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 -0.2983 -2.3465 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