1-trimethylsilylhexa-1,4-diyn-3-one

C9H12OSi — CID 86229004

IUPAC1-trimethylsilylhexa-1,4-diyn-3-one
SMILESCC#CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C9H12OSi/c1-5-6-9(10)7-8-11(2,3)4/h1-4H3
InChIKeyYYGMPPGLOYFENQ-UHFFFAOYSA-N
MW164.28 g/mol
LogP1.46
Rot. Bonds

About 1-trimethylsilylhexa-1,4-diyn-3-one

1-trimethylsilylhexa-1,4-diyn-3-one (PubChem CID 86229004) has the molecular formula C9H12OSi and a molecular weight of 164.28 g/mol. Its IUPAC name is 1-trimethylsilylhexa-1,4-diyn-3-one.

Molecular Properties

Compound Name1-trimethylsilylhexa-1,4-diyn-3-one
PubChem CID86229004
Molecular FormulaC9H12OSi
Molecular Weight164.28 g/mol
Exact Mass164.07
IUPAC Name1-trimethylsilylhexa-1,4-diyn-3-one
SMILESCC#CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C9H12OSi/c1-5-6-9(10)7-8-11(2,3)4/h1-4H3
InChIKeyYYGMPPGLOYFENQ-UHFFFAOYSA-N
XLogP1.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', '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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Frequently Asked Questions

What is the IUPAC name of 1-trimethylsilylhexa-1,4-diyn-3-one?
The IUPAC name of 1-trimethylsilylhexa-1,4-diyn-3-one (CID 86229004) is 1-trimethylsilylhexa-1,4-diyn-3-one.
What is the SMILES notation for 1-trimethylsilylhexa-1,4-diyn-3-one?
The canonical SMILES for 1-trimethylsilylhexa-1,4-diyn-3-one is CC#CC(=O)C#C[Si](C)(C)C.
What is the InChIKey of 1-trimethylsilylhexa-1,4-diyn-3-one?
The InChIKey is YYGMPPGLOYFENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OSi/c1-5-6-9(10)7-8-11(2,3)4/h1-4H3.
What are the key properties of 1-trimethylsilylhexa-1,4-diyn-3-one?
1-trimethylsilylhexa-1,4-diyn-3-one has a molecular weight of 164.28 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trimethylsilylhexa-1,4-diyn-3-one is sourced from PubChem (CID 86229004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).