7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one

C19H28O2Si — CID 46848785

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC(=O)C#Cc1ccccc1
InChIInChI=1S/C19H28O2Si/c1-19(2,3)22(4,5)21-16-10-9-13-18(20)15-14-17-11-7-6-8-12-17/h6-8,11-12H,9-10,13,16H2,1-5H3
InChIKeyDXDMIFMVRRKNMR-UHFFFAOYSA-N
MW316.52 g/mol
LogP4.80
Rot. Bonds6

About 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one

7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one (PubChem CID 46848785) has the molecular formula C19H28O2Si and a molecular weight of 316.52 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
PubChem CID46848785
Molecular FormulaC19H28O2Si
Molecular Weight316.52 g/mol
Exact Mass316.19
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC(=O)C#Cc1ccccc1
InChIInChI=1S/C19H28O2Si/c1-19(2,3)22(4,5)21-16-10-9-13-18(20)15-14-17-11-7-6-8-12-17/h6-8,11-12H,9-10,13,16H2,1-5H3
InChIKeyDXDMIFMVRRKNMR-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.52
LogP ≤ 54.80
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tris[4-[tert-butyl(dimethyl)silyl]oxybutyl]-(2-phenylethynyl)boranuide
CID 135048483
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
3-[tert-butyl(dimethyl)silyl]oxypropyl N-phenylcarbamate
CID 177244740
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoic acid
CID 168962220
methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 101432797
[tert-butyl(dimethyl)silyl] 5-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 22907893
tert-butyl-[4-[dimethyl(phenyl)silyl]butoxy]-dimethylsilane
CID 102153241
tert-butyl-dimethyl-(9-phenylsulfanylnon-5-ynoxy)silane
CID 134977248
7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one
CID 23242869
tert-butyl-dimethyl-[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enoxy]silane
CID 11374991
tert-butyl-dimethyl-(6-trityloxyhexoxy)silane
CID 16753413

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one (CID 46848785) is 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one is CC(C)(C)[Si](C)(C)OCCCCC(=O)C#Cc1ccccc1.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one?
The InChIKey is DXDMIFMVRRKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2Si/c1-19(2,3)22(4,5)21-16-10-9-13-18(20)15-14-17-11-7-6-8-12-17/h6-8,11-12H,9-10,13,16H2,1-5H3.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one?
7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one has a molecular weight of 316.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one is sourced from PubChem (CID 46848785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).