6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one

C19H28OSi — CID 177480493

IUPAC6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one
SMILESCc1ccc(C(=O)CCCC#C[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H28OSi/c1-16-11-13-17(14-12-16)18(20)10-8-7-9-15-21(5,6)19(2,3)4/h11-14H,7-8,10H2,1-6H3
InChIKeyYIHLCHBLNBNXSJ-UHFFFAOYSA-N
MW300.52 g/mol
LogP5.40
Rot. Bonds4

About 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one

6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one (PubChem CID 177480493) has the molecular formula C19H28OSi and a molecular weight of 300.52 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one
PubChem CID177480493
Molecular FormulaC19H28OSi
Molecular Weight300.52 g/mol
Exact Mass300.19
IUPAC Name6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one
SMILESCc1ccc(C(=O)CCCC#C[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H28OSi/c1-16-11-13-17(14-12-16)18(20)10-8-7-9-15-21(5,6)19(2,3)4/h11-14H,7-8,10H2,1-6H3
InChIKeyYIHLCHBLNBNXSJ-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
tert-butyl-dimethyl-[2-(4-methylphenyl)ethynyl]silane
CID 15258945
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
4-cyclohexyl-1-(4-methylphenyl)butan-1-one
CID 10514463
(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
CID 135072030
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one (CID 177480493) is 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one is Cc1ccc(C(=O)CCCC#C[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one?
The InChIKey is YIHLCHBLNBNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OSi/c1-16-11-13-17(14-12-16)18(20)10-8-7-9-15-21(5,6)19(2,3)4/h11-14H,7-8,10H2,1-6H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one?
6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one has a molecular weight of 300.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one is sourced from PubChem (CID 177480493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).