2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one

C11H16O4 — CID 10536505

IUPAC2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one
SMILESCCCCc1oc(C)c(OC)c(=O)c1O
InChIInChI=1S/C11H16O4/c1-4-5-6-8-9(12)10(13)11(14-3)7(2)15-8/h12H,4-6H2,1-3H3
InChIKeyQTTYQLVOPXUANM-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.01
Rot. Bonds4

About 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one

2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one (PubChem CID 10536505) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one
PubChem CID10536505
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one
SMILESCCCCc1oc(C)c(OC)c(=O)c1O
InChIInChI=1S/C11H16O4/c1-4-5-6-8-9(12)10(13)11(14-3)7(2)15-8/h12H,4-6H2,1-3H3
InChIKeyQTTYQLVOPXUANM-UHFFFAOYSA-N
XLogP2.01
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one?
The IUPAC name of 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one (CID 10536505) is 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one.
What is the SMILES notation for 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one?
The canonical SMILES for 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one is CCCCc1oc(C)c(OC)c(=O)c1O.
What is the InChIKey of 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one?
The InChIKey is QTTYQLVOPXUANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-8-9(12)10(13)11(14-3)7(2)15-8/h12H,4-6H2,1-3H3.
What are the key properties of 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one?
2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one has a molecular weight of 212.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one is sourced from PubChem (CID 10536505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).