[12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate

C23H46O3Si2 — CID 86668323

IUPAC[12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate
SMILESCC(=O)OC(CCC#C[Si](C)(C)C)CCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si2/c1-21(24)26-22(18-14-16-20-27(5,6)7)17-13-11-10-12-15-19-25-28(8,9)23(2,3)4/h22H,10-15,17-19H2,1-9H3
InChIKeyNDUMQNKLJJGEOQ-UHFFFAOYSA-N
MW426.79 g/mol
LogP6.94
Rot. Bonds12

About [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate

[12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate (PubChem CID 86668323) has the molecular formula C23H46O3Si2 and a molecular weight of 426.79 g/mol. Its IUPAC name is [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate.

Molecular Properties

Compound Name[12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate
PubChem CID86668323
Molecular FormulaC23H46O3Si2
Molecular Weight426.79 g/mol
Exact Mass426.30
IUPAC Name[12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate
SMILESCC(=O)OC(CCC#C[Si](C)(C)C)CCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si2/c1-21(24)26-22(18-14-16-20-27(5,6)7)17-13-11-10-12-15-19-25-28(8,9)23(2,3)4/h22H,10-15,17-19H2,1-9H3
InChIKeyNDUMQNKLJJGEOQ-UHFFFAOYSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.79
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate?
The IUPAC name of [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate (CID 86668323) is [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate.
What is the SMILES notation for [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate?
The canonical SMILES for [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate is CC(=O)OC(CCC#C[Si](C)(C)C)CCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate?
The InChIKey is NDUMQNKLJJGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3Si2/c1-21(24)26-22(18-14-16-20-27(5,6)7)17-13-11-10-12-15-19-25-28(8,9)23(2,3)4/h22H,10-15,17-19H2,1-9H3.
What are the key properties of [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate?
[12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate has a molecular weight of 426.79 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyldodec-1-yn-5-yl] acetate is sourced from PubChem (CID 86668323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).