6,6-dibutyl-2-hydroxy-2H-pyran-5-one

C13H22O3 — CID 132942802

IUPAC6,6-dibutyl-2-hydroxy-2H-pyran-5-one
SMILESCCCCC1(CCCC)OC(O)C=CC1=O
InChIInChI=1S/C13H22O3/c1-3-5-9-13(10-6-4-2)11(14)7-8-12(15)16-13/h7-8,12,15H,3-6,9-10H2,1-2H3
InChIKeyAGASFYWKZWSHMA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds6

About 6,6-dibutyl-2-hydroxy-2H-pyran-5-one

6,6-dibutyl-2-hydroxy-2H-pyran-5-one (PubChem CID 132942802) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6,6-dibutyl-2-hydroxy-2H-pyran-5-one.

Molecular Properties

Compound Name6,6-dibutyl-2-hydroxy-2H-pyran-5-one
PubChem CID132942802
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name6,6-dibutyl-2-hydroxy-2H-pyran-5-one
SMILESCCCCC1(CCCC)OC(O)C=CC1=O
InChIInChI=1S/C13H22O3/c1-3-5-9-13(10-6-4-2)11(14)7-8-12(15)16-13/h7-8,12,15H,3-6,9-10H2,1-2H3
InChIKeyAGASFYWKZWSHMA-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-cyclohexyl-2-hydroxy-2H-pyran-5-one
CID 14641213
6-hexyl-2-hydroxy-2H-pyran-5-one
CID 10798022
2-Hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 11052277
2-hydroxy-6-(4-methyl-3-propan-2-ylpent-4-enyl)-2H-pyran-5-one
CID 13005830
(6S)-2-hydroxy-6-pentyl-2H-pyran-5-one
CID 14041215
6-butyl-2-hydroxy-2H-pyran-5-one
CID 14641211
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
2-hydroxy-6-undecyl-2H-pyran-5-one
CID 14827354
2-Hydroxy-2-methyl-1-oxaspiro[5.5]undec-3-en-5-one
CID 15190721
7-Hydroxy-6-oxaspiro[4.5]dec-8-en-10-one
CID 53391906
6-Hydroxy-2-(4-methylpent-4-en-1-yl)-2H-pyran-3(6H)-one
CID 71410670
(2R)-2-hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 129364170

Frequently Asked Questions

What is the IUPAC name of 6,6-dibutyl-2-hydroxy-2H-pyran-5-one?
The IUPAC name of 6,6-dibutyl-2-hydroxy-2H-pyran-5-one (CID 132942802) is 6,6-dibutyl-2-hydroxy-2H-pyran-5-one.
What is the SMILES notation for 6,6-dibutyl-2-hydroxy-2H-pyran-5-one?
The canonical SMILES for 6,6-dibutyl-2-hydroxy-2H-pyran-5-one is CCCCC1(CCCC)OC(O)C=CC1=O.
What is the InChIKey of 6,6-dibutyl-2-hydroxy-2H-pyran-5-one?
The InChIKey is AGASFYWKZWSHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-9-13(10-6-4-2)11(14)7-8-12(15)16-13/h7-8,12,15H,3-6,9-10H2,1-2H3.
What are the key properties of 6,6-dibutyl-2-hydroxy-2H-pyran-5-one?
6,6-dibutyl-2-hydroxy-2H-pyran-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dibutyl-2-hydroxy-2H-pyran-5-one is sourced from PubChem (CID 132942802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).