7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one

C21H32O4Si — CID 23242869

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one
SMILESCOc1ccc(COCC#CC(=O)CCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H32O4Si/c1-21(2,3)26(5,6)25-16-8-10-19(22)9-7-15-24-17-18-11-13-20(23-4)14-12-18/h11-14H,8,10,15-17H2,1-6H3
InChIKeyKHLALDWYSVHZQH-UHFFFAOYSA-N
MW376.57 g/mol
LogP4.59
Rot. Bonds9

About 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one

7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one (PubChem CID 23242869) has the molecular formula C21H32O4Si and a molecular weight of 376.57 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one
PubChem CID23242869
Molecular FormulaC21H32O4Si
Molecular Weight376.57 g/mol
Exact Mass376.21
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one
SMILESCOc1ccc(COCC#CC(=O)CCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H32O4Si/c1-21(2,3)26(5,6)25-16-8-10-19(22)9-7-15-24-17-18-11-13-20(23-4)14-12-18/h11-14H,8,10,15-17H2,1-6H3
InChIKeyKHLALDWYSVHZQH-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
CID 46848785
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde
CID 11329742
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-4,4,6,8-tetramethylundecan-5-one
CID 101420356
tert-butyl-dimethyl-[[4-(tridec-2-ynoxymethyl)phenyl]methoxy]silane
CID 10550611
tert-butyl-[(2Z)-2-[fluoro(tributylstannyl)methylidene]-4-[(4-methoxyphenyl)methoxy]butoxy]-dimethylsilane
CID 70294580
(4R)-1-[tert-butyl(dimethyl)silyl]-5-[(4-methoxyphenyl)methoxy]-4-methylpent-1-yn-3-one
CID 24787730
6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
CID 11230051
(2S)-2-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]oxirane
CID 11172314

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one (CID 23242869) is 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one is COc1ccc(COCC#CC(=O)CCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one?
The InChIKey is KHLALDWYSVHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4Si/c1-21(2,3)26(5,6)25-16-8-10-19(22)9-7-15-24-17-18-11-13-20(23-4)14-12-18/h11-14H,8,10,15-17H2,1-6H3.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one?
7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one has a molecular weight of 376.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one is sourced from PubChem (CID 23242869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).