(17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid

C24H34O3Si — CID 11475029

IUPAC(17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid
SMILESC[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H34O3Si/c1-22(27-28(5,6)24(2,3)4)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23(25)26/h22H,9,11,13,15,17,19,21H2,1-6H3,(H,25,26)/t22-/m0/s1
InChIKeyVSJQHLZVNKRKGT-QFIPXVFZSA-N
MW398.62 g/mol
LogP5.23
Rot. Bonds9

About (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid

(17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid (PubChem CID 11475029) has the molecular formula C24H34O3Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid.

Molecular Properties

Compound Name(17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid
PubChem CID11475029
Molecular FormulaC24H34O3Si
Molecular Weight398.62 g/mol
Exact Mass398.23
IUPAC Name(17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid
SMILESC[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H34O3Si/c1-22(27-28(5,6)24(2,3)4)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23(25)26/h22H,9,11,13,15,17,19,21H2,1-6H3,(H,25,26)/t22-/m0/s1
InChIKeyVSJQHLZVNKRKGT-QFIPXVFZSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid?
The IUPAC name of (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid (CID 11475029) is (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid.
What is the SMILES notation for (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid?
The canonical SMILES for (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid is C[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid?
The InChIKey is VSJQHLZVNKRKGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34O3Si/c1-22(27-28(5,6)24(2,3)4)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23(25)26/h22H,9,11,13,15,17,19,21H2,1-6H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid?
(17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid has a molecular weight of 398.62 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid is sourced from PubChem (CID 11475029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).