4-hydroxy-6-(2-methylpropyl)pyran-2-one

C9H12O3 — CID 54727587

IUPAC4-hydroxy-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3
InChIKeyDFYHDDCNKMPXMX-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.54
Rot. Bonds2

About 4-hydroxy-6-(2-methylpropyl)pyran-2-one

4-hydroxy-6-(2-methylpropyl)pyran-2-one (PubChem CID 54727587) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-hydroxy-6-(2-methylpropyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2-methylpropyl)pyran-2-one
PubChem CID54727587
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-hydroxy-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3
InChIKeyDFYHDDCNKMPXMX-UHFFFAOYSA-N
XLogP1.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(2-methylpropyl)pyran-2-one (CID 54727587) is 4-hydroxy-6-(2-methylpropyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(2-methylpropyl)pyran-2-one is CC(C)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The InChIKey is DFYHDDCNKMPXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3.
What are the key properties of 4-hydroxy-6-(2-methylpropyl)pyran-2-one?
4-hydroxy-6-(2-methylpropyl)pyran-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-methylpropyl)pyran-2-one is sourced from PubChem (CID 54727587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).