3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one

C29H44O2Si — CID 59549977

IUPAC3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one
SMILESCCCCCCCCCC(=O)C(CC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H44O2Si/c1-6-8-9-10-11-12-19-24-27(30)28(7-2)31-32(29(3,4)5,25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,28H,6-12,19,24H2,1-5H3
InChIKeyFYVOQNGATDPQFT-UHFFFAOYSA-N
MW452.76 g/mol
LogP7.05
Rot. Bonds14

About 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one

3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one (PubChem CID 59549977) has the molecular formula C29H44O2Si and a molecular weight of 452.76 g/mol. Its IUPAC name is 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one.

Molecular Properties

Compound Name3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one
PubChem CID59549977
Molecular FormulaC29H44O2Si
Molecular Weight452.76 g/mol
Exact Mass452.31
IUPAC Name3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one
SMILESCCCCCCCCCC(=O)C(CC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H44O2Si/c1-6-8-9-10-11-12-19-24-27(30)28(7-2)31-32(29(3,4)5,25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,28H,6-12,19,24H2,1-5H3
InChIKeyFYVOQNGATDPQFT-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 57.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one?
The IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one (CID 59549977) is 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one.
What is the SMILES notation for 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one?
The canonical SMILES for 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one is CCCCCCCCCC(=O)C(CC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one?
The InChIKey is FYVOQNGATDPQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2Si/c1-6-8-9-10-11-12-19-24-27(30)28(7-2)31-32(29(3,4)5,25-20-15-13-16-21-25)26-22-17-14-18-23-26/h13-18,20-23,28H,6-12,19,24H2,1-5H3.
What are the key properties of 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one?
3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one has a molecular weight of 452.76 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(diphenyl)silyl]oxytridecan-4-one is sourced from PubChem (CID 59549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).