4-hydroxy-6-(1-phenylethyl)pyran-2-one

C13H12O3 — CID 54690177

IUPAC4-hydroxy-6-(1-phenylethyl)pyran-2-one
SMILESCC(c1ccccc1)c1cc(O)cc(=O)o1
InChIInChI=1S/C13H12O3/c1-9(10-5-3-2-4-6-10)12-7-11(14)8-13(15)16-12/h2-9,14H,1H3
InChIKeyNDVQWAKUKHRAJZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.50
Rot. Bonds2

About 4-hydroxy-6-(1-phenylethyl)pyran-2-one

4-hydroxy-6-(1-phenylethyl)pyran-2-one (PubChem CID 54690177) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-hydroxy-6-(1-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(1-phenylethyl)pyran-2-one
PubChem CID54690177
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name4-hydroxy-6-(1-phenylethyl)pyran-2-one
SMILESCC(c1ccccc1)c1cc(O)cc(=O)o1
InChIInChI=1S/C13H12O3/c1-9(10-5-3-2-4-6-10)12-7-11(14)8-13(15)16-12/h2-9,14H,1H3
InChIKeyNDVQWAKUKHRAJZ-UHFFFAOYSA-N
XLogP2.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(1-phenylethyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(1-phenylethyl)pyran-2-one (CID 54690177) is 4-hydroxy-6-(1-phenylethyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(1-phenylethyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(1-phenylethyl)pyran-2-one is CC(c1ccccc1)c1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(1-phenylethyl)pyran-2-one?
The InChIKey is NDVQWAKUKHRAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9(10-5-3-2-4-6-10)12-7-11(14)8-13(15)16-12/h2-9,14H,1H3.
What are the key properties of 4-hydroxy-6-(1-phenylethyl)pyran-2-one?
4-hydroxy-6-(1-phenylethyl)pyran-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(1-phenylethyl)pyran-2-one is sourced from PubChem (CID 54690177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).