5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol

C15H30O3Si — CID 86086049

IUPAC5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol
SMILESCC(O)C#CC(O)(C(C)(C)C)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C15H30O3Si/c1-12(16)10-11-15(17,13(2,3)4)14(5,6)18-19(7,8)9/h12,16-17H,1-9H3
InChIKeyHKVPYFOHGVRUSZ-UHFFFAOYSA-N
MW286.49 g/mol
LogP2.78
Rot. Bonds3

About 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol

5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol (PubChem CID 86086049) has the molecular formula C15H30O3Si and a molecular weight of 286.49 g/mol. Its IUPAC name is 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol.

Molecular Properties

Compound Name5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol
PubChem CID86086049
Molecular FormulaC15H30O3Si
Molecular Weight286.49 g/mol
Exact Mass286.20
IUPAC Name5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol
SMILESCC(O)C#CC(O)(C(C)(C)C)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C15H30O3Si/c1-12(16)10-11-15(17,13(2,3)4)14(5,6)18-19(7,8)9/h12,16-17H,1-9H3
InChIKeyHKVPYFOHGVRUSZ-UHFFFAOYSA-N
XLogP2.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol?
The IUPAC name of 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol (CID 86086049) is 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol.
What is the SMILES notation for 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol?
The canonical SMILES for 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol is CC(O)C#CC(O)(C(C)(C)C)C(C)(C)O[Si](C)(C)C.
What is the InChIKey of 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol?
The InChIKey is HKVPYFOHGVRUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3Si/c1-12(16)10-11-15(17,13(2,3)4)14(5,6)18-19(7,8)9/h12,16-17H,1-9H3.
What are the key properties of 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol?
5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol has a molecular weight of 286.49 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-methyl-6-trimethylsilyloxyhept-3-yne-2,5-diol is sourced from PubChem (CID 86086049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).