6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one

C12H18OSi — CID 140863657

IUPAC6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one
SMILESCC(C)(C)C#CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C12H18OSi/c1-12(2,3)9-7-11(13)8-10-14(4,5)6/h1-6H3
InChIKeyYLVMWZAPVZCHQS-UHFFFAOYSA-N
MW206.36 g/mol
LogP2.49
Rot. Bonds

About 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one

6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one (PubChem CID 140863657) has the molecular formula C12H18OSi and a molecular weight of 206.36 g/mol. Its IUPAC name is 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one.

Molecular Properties

Compound Name6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one
PubChem CID140863657
Molecular FormulaC12H18OSi
Molecular Weight206.36 g/mol
Exact Mass206.11
IUPAC Name6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one
SMILESCC(C)(C)C#CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C12H18OSi/c1-12(2,3)9-7-11(13)8-10-14(4,5)6/h1-6H3
InChIKeyYLVMWZAPVZCHQS-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.36
LogP ≤ 52.49
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 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one?
The IUPAC name of 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one (CID 140863657) is 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one.
What is the SMILES notation for 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one?
The canonical SMILES for 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one is CC(C)(C)C#CC(=O)C#C[Si](C)(C)C.
What is the InChIKey of 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one?
The InChIKey is YLVMWZAPVZCHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OSi/c1-12(2,3)9-7-11(13)8-10-14(4,5)6/h1-6H3.
What are the key properties of 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one?
6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one has a molecular weight of 206.36 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one is sourced from PubChem (CID 140863657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).