5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid

C32H50O3SSi — CID 175588709

IUPAC5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid
SMILESCCCCCCCCC(CCSCCCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H50O3SSi/c1-5-6-7-8-9-12-19-28(25-27-36-26-18-17-24-31(33)34)35-37(32(2,3)4,29-20-13-10-14-21-29)30-22-15-11-16-23-30/h10-11,13-16,20-23,28H,5-9,12,17-19,24-27H2,1-4H3,(H,33,34)
InChIKeyVVSNUEAWIQYWET-UHFFFAOYSA-N
MW542.90 g/mol
LogP8.06
Rot. Bonds19

About 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid

5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid (PubChem CID 175588709) has the molecular formula C32H50O3SSi and a molecular weight of 542.90 g/mol. Its IUPAC name is 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid
PubChem CID175588709
Molecular FormulaC32H50O3SSi
Molecular Weight542.90 g/mol
Exact Mass542.32
IUPAC Name5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid
SMILESCCCCCCCCC(CCSCCCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H50O3SSi/c1-5-6-7-8-9-12-19-28(25-27-36-26-18-17-24-31(33)34)35-37(32(2,3)4,29-20-13-10-14-21-29)30-22-15-11-16-23-30/h10-11,13-16,20-23,28H,5-9,12,17-19,24-27H2,1-4H3,(H,33,34)
InChIKeyVVSNUEAWIQYWET-UHFFFAOYSA-N
XLogP8.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid?
The IUPAC name of 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid (CID 175588709) is 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid is CCCCCCCCC(CCSCCCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid?
The InChIKey is VVSNUEAWIQYWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O3SSi/c1-5-6-7-8-9-12-19-28(25-27-36-26-18-17-24-31(33)34)35-37(32(2,3)4,29-20-13-10-14-21-29)30-22-15-11-16-23-30/h10-11,13-16,20-23,28H,5-9,12,17-19,24-27H2,1-4H3,(H,33,34).
What are the key properties of 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid?
5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid has a molecular weight of 542.90 g/mol, XLogP of 8.06, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid is sourced from PubChem (CID 175588709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).