3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid

C31H48O3SSi — CID 175588271

IUPAC3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid
SMILESCCCCCCCCCC(CCSCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H48O3SSi/c1-5-6-7-8-9-10-13-18-27(23-25-35-26-24-30(32)33)34-36(31(2,3)4,28-19-14-11-15-20-28)29-21-16-12-17-22-29/h11-12,14-17,19-22,27H,5-10,13,18,23-26H2,1-4H3,(H,32,33)
InChIKeyWDMXDJMRSHTGPL-UHFFFAOYSA-N
MW528.88 g/mol
LogP7.67
Rot. Bonds18

About 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid

3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid (PubChem CID 175588271) has the molecular formula C31H48O3SSi and a molecular weight of 528.88 g/mol. Its IUPAC name is 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid
PubChem CID175588271
Molecular FormulaC31H48O3SSi
Molecular Weight528.88 g/mol
Exact Mass528.31
IUPAC Name3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid
SMILESCCCCCCCCCC(CCSCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H48O3SSi/c1-5-6-7-8-9-10-13-18-27(23-25-35-26-24-30(32)33)34-36(31(2,3)4,28-19-14-11-15-20-28)29-21-16-12-17-22-29/h11-12,14-17,19-22,27H,5-10,13,18,23-26H2,1-4H3,(H,32,33)
InChIKeyWDMXDJMRSHTGPL-UHFFFAOYSA-N
XLogP7.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 57.67
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 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid (CID 175588271) is 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid is CCCCCCCCCC(CCSCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid?
The InChIKey is WDMXDJMRSHTGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3SSi/c1-5-6-7-8-9-10-13-18-27(23-25-35-26-24-30(32)33)34-36(31(2,3)4,28-19-14-11-15-20-28)29-21-16-12-17-22-29/h11-12,14-17,19-22,27H,5-10,13,18,23-26H2,1-4H3,(H,32,33).
What are the key properties of 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid?
3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid has a molecular weight of 528.88 g/mol, XLogP of 7.67, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoic acid is sourced from PubChem (CID 175588271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).