9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one

C22H36O2Si — CID 102233682

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one
SMILESC=CC1=C[C@@H](CCCC(=O)C#CCCCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H36O2Si/c1-7-19-15-16-20(18-19)12-11-14-21(23)13-9-8-10-17-24-25(5,6)22(2,3)4/h7,18,20H,1,8,10-12,14-17H2,2-6H3/t20-/m0/s1
InChIKeyPYJJNYWPKZVIOX-FQEVSTJZSA-N
MW360.61 g/mol
LogP6.05
Rot. Bonds9

About 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one

9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one (PubChem CID 102233682) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one
PubChem CID102233682
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one
SMILESC=CC1=C[C@@H](CCCC(=O)C#CCCCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H36O2Si/c1-7-19-15-16-20(18-19)12-11-14-21(23)13-9-8-10-17-24-25(5,6)22(2,3)4/h7,18,20H,1,8,10-12,14-17H2,2-6H3/t20-/m0/s1
InChIKeyPYJJNYWPKZVIOX-FQEVSTJZSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.05
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'}, {'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
7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hept-2-yn-4-one
CID 23242869
[(E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylidenenon-2-en-5-ynyl] acetate
CID 102434980
6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S,5S)-2-[(2S,3R,4R)-3-hydroxy-4-(methoxymethoxy)hex-5-en-2-yl]-5-methylcyclopentyl]hex-2-yn-1-one
CID 102526776
(3R)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-en-3-ol
CID 45101596
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-3-yne-1,2-dione
CID 135028614
tert-butyl (2R,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-hydroxypiperidine-1-carboxylate
CID 11845979
tert-butyl (2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxypiperidine-1-carboxylate
CID 11845978
tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolidine-1-carboxylate
CID 162403149
tert-butyl-dimethyl-[7-[(2R)-oxiran-2-yl]hept-5-ynoxy]silane
CID 54672543
(1S,4R)-4-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]cyclopent-2-en-1-ol
CID 10947384
(9S)-1-[tert-butyl(dimethyl)silyl]oxyoctadec-17-en-4,6-diyn-9-ol
CID 10385752

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one (CID 102233682) is 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one is C=CC1=C[C@@H](CCCC(=O)C#CCCCO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one?
The InChIKey is PYJJNYWPKZVIOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-7-19-15-16-20(18-19)12-11-14-21(23)13-9-8-10-17-24-25(5,6)22(2,3)4/h7,18,20H,1,8,10-12,14-17H2,2-6H3/t20-/m0/s1.
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one?
9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one has a molecular weight of 360.61 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-3-ethenylcyclopent-2-en-1-yl]non-5-yn-4-one is sourced from PubChem (CID 102233682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).