(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione

C23H36O5SSi — CID 46894314

IUPAC(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
SMILESCC(=O)/C=C/CCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi/c1-19(24)13-9-7-12-16-21(25)22(17-18-28-30(5,6)23(2,3)4)29(26,27)20-14-10-8-11-15-20/h8-11,13-15,22H,7,12,16-18H2,1-6H3/b13-9+
InChIKeyRAZBAPQWJHLXRG-UKTHLTGXSA-N
MW452.69 g/mol
LogP5.13
Rot. Bonds12

About (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione

(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione (PubChem CID 46894314) has the molecular formula C23H36O5SSi and a molecular weight of 452.69 g/mol. Its IUPAC name is (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione.

Molecular Properties

Compound Name(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
PubChem CID46894314
Molecular FormulaC23H36O5SSi
Molecular Weight452.69 g/mol
Exact Mass452.21
IUPAC Name(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
SMILESCC(=O)/C=C/CCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O5SSi/c1-19(24)13-9-7-12-16-21(25)22(17-18-28-30(5,6)23(2,3)4)29(26,27)20-14-10-8-11-15-20/h8-11,13-15,22H,7,12,16-18H2,1-6H3/b13-9+
InChIKeyRAZBAPQWJHLXRG-UKTHLTGXSA-N
XLogP5.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
The IUPAC name of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione (CID 46894314) is (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione.
What is the SMILES notation for (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
The canonical SMILES for (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione is CC(=O)/C=C/CCCC(=O)C(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
The InChIKey is RAZBAPQWJHLXRG-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H36O5SSi/c1-19(24)13-9-7-12-16-21(25)22(17-18-28-30(5,6)23(2,3)4)29(26,27)20-14-10-8-11-15-20/h8-11,13-15,22H,7,12,16-18H2,1-6H3/b13-9+.
What are the key properties of (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione?
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione has a molecular weight of 452.69 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione is sourced from PubChem (CID 46894314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).