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

C10H14O3 — CID 132543966

IUPAC6-butyl-4-hydroxy-3-methylpyran-2-one
SMILESCCCCc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H14O3/c1-3-4-5-8-6-9(11)7(2)10(12)13-8/h6,11H,3-5H2,1-2H3
InChIKeyUSKOBTRMFCFUBW-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.00
Rot. Bonds3

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

6-butyl-4-hydroxy-3-methylpyran-2-one (PubChem CID 132543966) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-butyl-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-butyl-4-hydroxy-3-methylpyran-2-one
PubChem CID132543966
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-butyl-4-hydroxy-3-methylpyran-2-one
SMILESCCCCc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H14O3/c1-3-4-5-8-6-9(11)7(2)10(12)13-8/h6,11H,3-5H2,1-2H3
InChIKeyUSKOBTRMFCFUBW-UHFFFAOYSA-N
XLogP2.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-butyl-4-hydroxy-3-methylpyran-2-one (CID 132543966) is 6-butyl-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-butyl-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-butyl-4-hydroxy-3-methylpyran-2-one is CCCCc1cc(O)c(C)c(=O)o1.
What is the InChIKey of 6-butyl-4-hydroxy-3-methylpyran-2-one?
The InChIKey is USKOBTRMFCFUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-5-8-6-9(11)7(2)10(12)13-8/h6,11H,3-5H2,1-2H3.
What are the key properties of 6-butyl-4-hydroxy-3-methylpyran-2-one?
6-butyl-4-hydroxy-3-methylpyran-2-one has a molecular weight of 182.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 132543966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).