1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one

C27H36O2Si — CID 21466800

IUPAC1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one
SMILESCCCCCCCC(=O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O2Si/c1-5-6-7-8-11-17-24(28)18-16-23-29-30(27(2,3)4,25-19-12-9-13-20-25)26-21-14-10-15-22-26/h9-10,12-15,19-22H,5-8,11,17,23H2,1-4H3
InChIKeyFBTFSVBLFPNXQR-UHFFFAOYSA-N
MW420.67 g/mol
LogP5.50
Rot. Bonds10

About 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one

1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one (PubChem CID 21466800) has the molecular formula C27H36O2Si and a molecular weight of 420.67 g/mol. Its IUPAC name is 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one.

Molecular Properties

Compound Name1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one
PubChem CID21466800
Molecular FormulaC27H36O2Si
Molecular Weight420.67 g/mol
Exact Mass420.25
IUPAC Name1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one
SMILESCCCCCCCC(=O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O2Si/c1-5-6-7-8-11-17-24(28)18-16-23-29-30(27(2,3)4,25-19-12-9-13-20-25)26-21-14-10-15-22-26/h9-10,12-15,19-22H,5-8,11,17,23H2,1-4H3
InChIKeyFBTFSVBLFPNXQR-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one?
The IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one (CID 21466800) is 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one.
What is the SMILES notation for 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one?
The canonical SMILES for 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one is CCCCCCCC(=O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one?
The InChIKey is FBTFSVBLFPNXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2Si/c1-5-6-7-8-11-17-24(28)18-16-23-29-30(27(2,3)4,25-19-12-9-13-20-25)26-21-14-10-15-22-26/h9-10,12-15,19-22H,5-8,11,17,23H2,1-4H3.
What are the key properties of 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one?
1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one has a molecular weight of 420.67 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(diphenyl)silyl]oxyundec-2-yn-4-one is sourced from PubChem (CID 21466800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).