6-tert-butyl-2-hydroxy-2H-pyran-5-one

C9H14O3 — CID 14041220

IUPAC6-tert-butyl-2-hydroxy-2H-pyran-5-one
SMILESCC(C)(C)C1OC(O)C=CC1=O
InChIInChI=1S/C9H14O3/c1-9(2,3)8-6(10)4-5-7(11)12-8/h4-5,7-8,11H,1-3H3
InChIKeyIKHVNTHWPYPUBD-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds

About 6-tert-butyl-2-hydroxy-2H-pyran-5-one

6-tert-butyl-2-hydroxy-2H-pyran-5-one (PubChem CID 14041220) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-tert-butyl-2-hydroxy-2H-pyran-5-one.

Molecular Properties

Compound Name6-tert-butyl-2-hydroxy-2H-pyran-5-one
PubChem CID14041220
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-tert-butyl-2-hydroxy-2H-pyran-5-one
SMILESCC(C)(C)C1OC(O)C=CC1=O
InChIInChI=1S/C9H14O3/c1-9(2,3)8-6(10)4-5-7(11)12-8/h4-5,7-8,11H,1-3H3
InChIKeyIKHVNTHWPYPUBD-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-hydroxy-2H-pyran-5-one?
The IUPAC name of 6-tert-butyl-2-hydroxy-2H-pyran-5-one (CID 14041220) is 6-tert-butyl-2-hydroxy-2H-pyran-5-one.
What is the SMILES notation for 6-tert-butyl-2-hydroxy-2H-pyran-5-one?
The canonical SMILES for 6-tert-butyl-2-hydroxy-2H-pyran-5-one is CC(C)(C)C1OC(O)C=CC1=O.
What is the InChIKey of 6-tert-butyl-2-hydroxy-2H-pyran-5-one?
The InChIKey is IKHVNTHWPYPUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,3)8-6(10)4-5-7(11)12-8/h4-5,7-8,11H,1-3H3.
What are the key properties of 6-tert-butyl-2-hydroxy-2H-pyran-5-one?
6-tert-butyl-2-hydroxy-2H-pyran-5-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-hydroxy-2H-pyran-5-one is sourced from PubChem (CID 14041220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).