[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate

C25H48O3Si — CID 177304720

IUPAC[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate
SMILESCCCCCCCCCCC[C@@H](C#C[C@H](CC)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O3Si/c1-9-11-12-13-14-15-16-17-18-19-24(28-29(7,8)25(4,5)6)21-20-23(10-2)27-22(3)26/h23-24H,9-19H2,1-8H3/t23-,24-/m0/s1
InChIKeyQCRDLULFKNVWJP-ZEQRLZLVSA-N
MW424.74 g/mol
LogP7.64
Rot. Bonds14

About [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate

[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate (PubChem CID 177304720) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate
PubChem CID177304720
Molecular FormulaC25H48O3Si
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Name[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate
SMILESCCCCCCCCCCC[C@@H](C#C[C@H](CC)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O3Si/c1-9-11-12-13-14-15-16-17-18-19-24(28-29(7,8)25(4,5)6)21-20-23(10-2)27-22(3)26/h23-24H,9-19H2,1-8H3/t23-,24-/m0/s1
InChIKeyQCRDLULFKNVWJP-ZEQRLZLVSA-N
XLogP7.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.64
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 [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate?
The IUPAC name of [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate (CID 177304720) is [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate?
The canonical SMILES for [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate is CCCCCCCCCCC[C@@H](C#C[C@H](CC)OC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate?
The InChIKey is QCRDLULFKNVWJP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-9-11-12-13-14-15-16-17-18-19-24(28-29(7,8)25(4,5)6)21-20-23(10-2)27-22(3)26/h23-24H,9-19H2,1-8H3/t23-,24-/m0/s1.
What are the key properties of [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate?
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate has a molecular weight of 424.74 g/mol, XLogP of 7.64, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate is sourced from PubChem (CID 177304720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).