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

C11H16O3 — CID 102367319

IUPAC5-butyl-4-methoxy-6-methylpyran-2-one
SMILESCCCCc1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H16O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h7H,4-6H2,1-3H3
InChIKeyIBFIZVORYAZWLY-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.30
Rot. Bonds4

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

5-butyl-4-methoxy-6-methylpyran-2-one (PubChem CID 102367319) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-butyl-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-butyl-4-methoxy-6-methylpyran-2-one
PubChem CID102367319
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-butyl-4-methoxy-6-methylpyran-2-one
SMILESCCCCc1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H16O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h7H,4-6H2,1-3H3
InChIKeyIBFIZVORYAZWLY-UHFFFAOYSA-N
XLogP2.30
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-butyl-4-methoxy-6-methylpyran-2-one (CID 102367319) is 5-butyl-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-butyl-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-butyl-4-methoxy-6-methylpyran-2-one is CCCCc1c(OC)cc(=O)oc1C.
What is the InChIKey of 5-butyl-4-methoxy-6-methylpyran-2-one?
The InChIKey is IBFIZVORYAZWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h7H,4-6H2,1-3H3.
What are the key properties of 5-butyl-4-methoxy-6-methylpyran-2-one?
5-butyl-4-methoxy-6-methylpyran-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 102367319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).