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

C9H12O3 — CID 130227469

IUPAC5-hydroxy-2-(2-methylpropyl)pyran-4-one
SMILESCC(C)Cc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O3/c1-6(2)3-7-4-8(10)9(11)5-12-7/h4-6,11H,3H2,1-2H3
InChIKeyITFVMHQMVBNXFP-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.54
Rot. Bonds2

About 5-hydroxy-2-(2-methylpropyl)pyran-4-one

5-hydroxy-2-(2-methylpropyl)pyran-4-one (PubChem CID 130227469) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-hydroxy-2-(2-methylpropyl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(2-methylpropyl)pyran-4-one
PubChem CID130227469
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-hydroxy-2-(2-methylpropyl)pyran-4-one
SMILESCC(C)Cc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O3/c1-6(2)3-7-4-8(10)9(11)5-12-7/h4-6,11H,3H2,1-2H3
InChIKeyITFVMHQMVBNXFP-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 5-hydroxy-2-(2-methylpropyl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(2-methylpropyl)pyran-4-one (CID 130227469) is 5-hydroxy-2-(2-methylpropyl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(2-methylpropyl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(2-methylpropyl)pyran-4-one is CC(C)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(2-methylpropyl)pyran-4-one?
The InChIKey is ITFVMHQMVBNXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)3-7-4-8(10)9(11)5-12-7/h4-6,11H,3H2,1-2H3.
What are the key properties of 5-hydroxy-2-(2-methylpropyl)pyran-4-one?
5-hydroxy-2-(2-methylpropyl)pyran-4-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 5-hydroxy-2-(2-methylpropyl)pyran-4-one is sourced from PubChem (CID 130227469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).