[13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate

C24H48O3Si2 — CID 86668330

IUPAC[13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate
SMILESCC(=O)OC(CCCCC#C[Si](C)(C)C)CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O3Si2/c1-22(25)27-23(19-15-11-13-17-21-28(5,6)7)18-14-10-12-16-20-26-29(8,9)24(2,3)4/h23H,10-16,18-20H2,1-9H3
InChIKeyLSHNUIRKILRWQQ-UHFFFAOYSA-N
MW440.82 g/mol
LogP7.33
Rot. Bonds13

About [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate

[13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate (PubChem CID 86668330) has the molecular formula C24H48O3Si2 and a molecular weight of 440.82 g/mol. Its IUPAC name is [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate.

Molecular Properties

Compound Name[13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate
PubChem CID86668330
Molecular FormulaC24H48O3Si2
Molecular Weight440.82 g/mol
Exact Mass440.31
IUPAC Name[13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate
SMILESCC(=O)OC(CCCCC#C[Si](C)(C)C)CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H48O3Si2/c1-22(25)27-23(19-15-11-13-17-21-28(5,6)7)18-14-10-12-16-20-26-29(8,9)24(2,3)4/h23H,10-16,18-20H2,1-9H3
InChIKeyLSHNUIRKILRWQQ-UHFFFAOYSA-N
XLogP7.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 57.33
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 [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate?
The IUPAC name of [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate (CID 86668330) is [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate.
What is the SMILES notation for [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate?
The canonical SMILES for [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate is CC(=O)OC(CCCCC#C[Si](C)(C)C)CCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate?
The InChIKey is LSHNUIRKILRWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3Si2/c1-22(25)27-23(19-15-11-13-17-21-28(5,6)7)18-14-10-12-16-20-26-29(8,9)24(2,3)4/h23H,10-16,18-20H2,1-9H3.
What are the key properties of [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate?
[13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate has a molecular weight of 440.82 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilyltridec-1-yn-7-yl] acetate is sourced from PubChem (CID 86668330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).