4-hydroxy-2,2-dipentyl-3H-pyran-6-one

C15H26O3 — CID 54713071

IUPAC4-hydroxy-2,2-dipentyl-3H-pyran-6-one
SMILESCCCCCC1(CCCCC)CC(O)=CC(=O)O1
InChIInChI=1S/C15H26O3/c1-3-5-7-9-15(10-8-6-4-2)12-13(16)11-14(17)18-15/h11,16H,3-10,12H2,1-2H3
InChIKeyHQSVLHCTULEFED-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.27
Rot. Bonds8

About 4-hydroxy-2,2-dipentyl-3H-pyran-6-one

4-hydroxy-2,2-dipentyl-3H-pyran-6-one (PubChem CID 54713071) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-hydroxy-2,2-dipentyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2,2-dipentyl-3H-pyran-6-one
PubChem CID54713071
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-hydroxy-2,2-dipentyl-3H-pyran-6-one
SMILESCCCCCC1(CCCCC)CC(O)=CC(=O)O1
InChIInChI=1S/C15H26O3/c1-3-5-7-9-15(10-8-6-4-2)12-13(16)11-14(17)18-15/h11,16H,3-10,12H2,1-2H3
InChIKeyHQSVLHCTULEFED-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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(3S)-3-methyl-3-pentyloxiran-2-one
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(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-undecyl-3H-pyran-6-one
CID 11486299
3-hydroxy-3-tetradecylpyrrolidine-2,5-dione
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5,5-diheptyl-4,4-dimethyloxolan-2-one
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(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
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2-hexadecyl-2-tetradecyloxirane
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-dipentyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2,2-dipentyl-3H-pyran-6-one (CID 54713071) is 4-hydroxy-2,2-dipentyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2,2-dipentyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2,2-dipentyl-3H-pyran-6-one is CCCCCC1(CCCCC)CC(O)=CC(=O)O1.
What is the InChIKey of 4-hydroxy-2,2-dipentyl-3H-pyran-6-one?
The InChIKey is HQSVLHCTULEFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-5-7-9-15(10-8-6-4-2)12-13(16)11-14(17)18-15/h11,16H,3-10,12H2,1-2H3.
What are the key properties of 4-hydroxy-2,2-dipentyl-3H-pyran-6-one?
4-hydroxy-2,2-dipentyl-3H-pyran-6-one has a molecular weight of 254.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2-dipentyl-3H-pyran-6-one is sourced from PubChem (CID 54713071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).