3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid

C24H48O3Si2 — CID 123982619

IUPAC3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCCCCC(CCCCC#C[Si](C)(C)C)CC(=O)O
InChIInChI=1S/C24H48O3Si2/c1-24(2,3)29(7,8)27-19-15-11-9-13-17-22(21-23(25)26)18-14-10-12-16-20-28(4,5)6/h22H,9-15,17-19,21H2,1-8H3,(H,25,26)
InChIKeyDETFTUUTWVGEAT-UHFFFAOYSA-N
MW440.82 g/mol
LogP7.49
Rot. Bonds14

About 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid

3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid (PubChem CID 123982619) has the molecular formula C24H48O3Si2 and a molecular weight of 440.82 g/mol. Its IUPAC name is 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid.

Molecular Properties

Compound Name3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid
PubChem CID123982619
Molecular FormulaC24H48O3Si2
Molecular Weight440.82 g/mol
Exact Mass440.31
IUPAC Name3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid
SMILESCC(C)(C)[Si](C)(C)OCCCCCCC(CCCCC#C[Si](C)(C)C)CC(=O)O
InChIInChI=1S/C24H48O3Si2/c1-24(2,3)29(7,8)27-19-15-11-9-13-17-22(21-23(25)26)18-14-10-12-16-20-28(4,5)6/h22H,9-15,17-19,21H2,1-8H3,(H,25,26)
InChIKeyDETFTUUTWVGEAT-UHFFFAOYSA-N
XLogP7.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 57.49
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 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid?
The IUPAC name of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid (CID 123982619) is 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid.
What is the SMILES notation for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid?
The canonical SMILES for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid is CC(C)(C)[Si](C)(C)OCCCCCCC(CCCCC#C[Si](C)(C)C)CC(=O)O.
What is the InChIKey of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid?
The InChIKey is DETFTUUTWVGEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3Si2/c1-24(2,3)29(7,8)27-19-15-11-9-13-17-22(21-23(25)26)18-14-10-12-16-20-28(4,5)6/h22H,9-15,17-19,21H2,1-8H3,(H,25,26).
What are the key properties of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid?
3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid has a molecular weight of 440.82 g/mol, XLogP of 7.49, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-9-trimethylsilylnon-8-ynoic acid is sourced from PubChem (CID 123982619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).