5-butyl-6-methylpyran-2-one

C10H14O2 — CID 11344201

IUPAC5-butyl-6-methylpyran-2-one
SMILESCCCCc1ccc(=O)oc1C
InChIInChI=1S/C10H14O2/c1-3-4-5-9-6-7-10(11)12-8(9)2/h6-7H,3-5H2,1-2H3
InChIKeyIJJFSGHIHZCQGI-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.29
Rot. Bonds3

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

5-butyl-6-methylpyran-2-one (PubChem CID 11344201) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-butyl-6-methylpyran-2-one.

Molecular Properties

Compound Name5-butyl-6-methylpyran-2-one
PubChem CID11344201
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name5-butyl-6-methylpyran-2-one
SMILESCCCCc1ccc(=O)oc1C
InChIInChI=1S/C10H14O2/c1-3-4-5-9-6-7-10(11)12-8(9)2/h6-7H,3-5H2,1-2H3
InChIKeyIJJFSGHIHZCQGI-UHFFFAOYSA-N
XLogP2.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-methylpyran-2-one?
The IUPAC name of 5-butyl-6-methylpyran-2-one (CID 11344201) is 5-butyl-6-methylpyran-2-one.
What is the SMILES notation for 5-butyl-6-methylpyran-2-one?
The canonical SMILES for 5-butyl-6-methylpyran-2-one is CCCCc1ccc(=O)oc1C.
What is the InChIKey of 5-butyl-6-methylpyran-2-one?
The InChIKey is IJJFSGHIHZCQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-5-9-6-7-10(11)12-8(9)2/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-butyl-6-methylpyran-2-one?
5-butyl-6-methylpyran-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-methylpyran-2-one is sourced from PubChem (CID 11344201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).