3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one

C11H16O3 — CID 639802

IUPAC3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one
SMILESCc1cc(=O)c(O)c(CCC(C)C)o1
InChIInChI=1S/C11H16O3/c1-7(2)4-5-10-11(13)9(12)6-8(3)14-10/h6-7,13H,4-5H2,1-3H3
InChIKeyLLUVTNZXBUOUBS-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.24
Rot. Bonds3

About 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one

3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one (PubChem CID 639802) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one
PubChem CID639802
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one
SMILESCc1cc(=O)c(O)c(CCC(C)C)o1
InChIInChI=1S/C11H16O3/c1-7(2)4-5-10-11(13)9(12)6-8(3)14-10/h6-7,13H,4-5H2,1-3H3
InChIKeyLLUVTNZXBUOUBS-UHFFFAOYSA-N
XLogP2.24
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one (CID 639802) is 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one is Cc1cc(=O)c(O)c(CCC(C)C)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one?
The InChIKey is LLUVTNZXBUOUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)4-5-10-11(13)9(12)6-8(3)14-10/h6-7,13H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one?
3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-(3-methylbutyl)pyran-4-one is sourced from PubChem (CID 639802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).