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
-4.9805 -0.4626 -2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 -1.4564 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1320 -0.6867 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 -0.0045 -0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 -0.3351 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 -1.2272 1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 0.3356 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6066 0.0193 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8431 0.6758 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 1.5849 -0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 0.3698 0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 0.9566 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 -0.1495 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 -0.7621 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 1.6054 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1820 0.2615 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -0.2729 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 0.4771 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.8815 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5177 -2.0636 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -2.1131 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -1.4307 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 1.0974 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -0.7421 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 1.7322 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2173 -0.9341 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2058 0.2383 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 -0.2325 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 -1.8398 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 -0.6171 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 1.0942 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 1.5509 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 2.7099 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 0.1515 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 1.3226 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1609 0.0283 0.3371 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