6-butyl-3-hexyl-4-hydroxypyran-2-one

C15H24O3 — CID 139584412

IUPAC6-butyl-3-hexyl-4-hydroxypyran-2-one
SMILESCCCCCCc1c(O)cc(CCCC)oc1=O
InChIInChI=1S/C15H24O3/c1-3-5-7-8-10-13-14(16)11-12(9-6-4-2)18-15(13)17/h11,16H,3-10H2,1-2H3
InChIKeySTPCXBIFWCFDLQ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.81
Rot. Bonds8

About 6-butyl-3-hexyl-4-hydroxypyran-2-one

6-butyl-3-hexyl-4-hydroxypyran-2-one (PubChem CID 139584412) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6-butyl-3-hexyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-butyl-3-hexyl-4-hydroxypyran-2-one
PubChem CID139584412
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6-butyl-3-hexyl-4-hydroxypyran-2-one
SMILESCCCCCCc1c(O)cc(CCCC)oc1=O
InChIInChI=1S/C15H24O3/c1-3-5-7-8-10-13-14(16)11-12(9-6-4-2)18-15(13)17/h11,16H,3-10H2,1-2H3
InChIKeySTPCXBIFWCFDLQ-UHFFFAOYSA-N
XLogP3.81
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-hexyl-4-hydroxypyran-2-one?
The IUPAC name of 6-butyl-3-hexyl-4-hydroxypyran-2-one (CID 139584412) is 6-butyl-3-hexyl-4-hydroxypyran-2-one.
What is the SMILES notation for 6-butyl-3-hexyl-4-hydroxypyran-2-one?
The canonical SMILES for 6-butyl-3-hexyl-4-hydroxypyran-2-one is CCCCCCc1c(O)cc(CCCC)oc1=O.
What is the InChIKey of 6-butyl-3-hexyl-4-hydroxypyran-2-one?
The InChIKey is STPCXBIFWCFDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-5-7-8-10-13-14(16)11-12(9-6-4-2)18-15(13)17/h11,16H,3-10H2,1-2H3.
What are the key properties of 6-butyl-3-hexyl-4-hydroxypyran-2-one?
6-butyl-3-hexyl-4-hydroxypyran-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-hexyl-4-hydroxypyran-2-one is sourced from PubChem (CID 139584412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).