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
-4.9448 -0.7493 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4098 0.2804 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 0.3444 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 0.6923 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 -0.1012 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 -1.1929 -0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 0.2967 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.5165 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 -0.1588 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 0.9190 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -0.9975 -0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -0.6596 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8561 -0.4725 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2541 -0.1087 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -1.6546 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 1.3782 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 -1.5821 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 -0.2480 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 -1.0869 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4258 0.0559 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3807 1.2780 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 -0.6456 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 1.2246 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 -1.4687 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0062 0.3298 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4140 0.3722 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 -1.3573 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6226 0.6797 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2921 0.2114 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8717 -1.0300 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 -1.1044 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -2.1826 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 -2.3675 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 1.6780 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 2.2893 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 0.9819 -2.2316 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