4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one

C16H26O3 — CID 71576815

IUPAC4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)CCCCc1c(O)cc(CC(C)C)oc1=O
InChIInChI=1S/C16H26O3/c1-11(2)7-5-6-8-14-15(17)10-13(9-12(3)4)19-16(14)18/h10-12,17H,5-9H2,1-4H3
InChIKeyLKYYYYVANTYGSO-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.91
Rot. Bonds7

About 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one

4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one (PubChem CID 71576815) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one
PubChem CID71576815
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)CCCCc1c(O)cc(CC(C)C)oc1=O
InChIInChI=1S/C16H26O3/c1-11(2)7-5-6-8-14-15(17)10-13(9-12(3)4)19-16(14)18/h10-12,17H,5-9H2,1-4H3
InChIKeyLKYYYYVANTYGSO-UHFFFAOYSA-N
XLogP3.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.91
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 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one (CID 71576815) is 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one is CC(C)CCCCc1c(O)cc(CC(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one?
The InChIKey is LKYYYYVANTYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)7-5-6-8-14-15(17)10-13(9-12(3)4)19-16(14)18/h10-12,17H,5-9H2,1-4H3.
What are the key properties of 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one?
4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one has a molecular weight of 266.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one is sourced from PubChem (CID 71576815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).