1-trimethylsilylhept-1-yn-3-yl acetate

C12H22O2Si — CID 78133358

IUPAC1-trimethylsilylhept-1-yn-3-yl acetate
SMILESCCCCC(C#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C12H22O2Si/c1-6-7-8-12(14-11(2)13)9-10-15(3,4)5/h12H,6-8H2,1-5H3
InChIKeyBQALSCSYKMRILJ-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.99
Rot. Bonds4

About 1-trimethylsilylhept-1-yn-3-yl acetate

1-trimethylsilylhept-1-yn-3-yl acetate (PubChem CID 78133358) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-trimethylsilylhept-1-yn-3-yl acetate.

Molecular Properties

Compound Name1-trimethylsilylhept-1-yn-3-yl acetate
PubChem CID78133358
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name1-trimethylsilylhept-1-yn-3-yl acetate
SMILESCCCCC(C#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C12H22O2Si/c1-6-7-8-12(14-11(2)13)9-10-15(3,4)5/h12H,6-8H2,1-5H3
InChIKeyBQALSCSYKMRILJ-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-trimethylsilylhept-1-yn-3-yl acetate?
The IUPAC name of 1-trimethylsilylhept-1-yn-3-yl acetate (CID 78133358) is 1-trimethylsilylhept-1-yn-3-yl acetate.
What is the SMILES notation for 1-trimethylsilylhept-1-yn-3-yl acetate?
The canonical SMILES for 1-trimethylsilylhept-1-yn-3-yl acetate is CCCCC(C#C[Si](C)(C)C)OC(C)=O.
What is the InChIKey of 1-trimethylsilylhept-1-yn-3-yl acetate?
The InChIKey is BQALSCSYKMRILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-6-7-8-12(14-11(2)13)9-10-15(3,4)5/h12H,6-8H2,1-5H3.
What are the key properties of 1-trimethylsilylhept-1-yn-3-yl acetate?
1-trimethylsilylhept-1-yn-3-yl acetate has a molecular weight of 226.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trimethylsilylhept-1-yn-3-yl acetate is sourced from PubChem (CID 78133358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).