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

C13H20O3 — CID 71607042

IUPAC4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one
SMILESCc1c(O)cc(CCCCC(C)C)oc1=O
InChIInChI=1S/C13H20O3/c1-9(2)6-4-5-7-11-8-12(14)10(3)13(15)16-11/h8-9,14H,4-7H2,1-3H3
InChIKeyATVUDEORTZJYHL-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.02
Rot. Bonds5

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

4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one (PubChem CID 71607042) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one
PubChem CID71607042
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one
SMILESCc1c(O)cc(CCCCC(C)C)oc1=O
InChIInChI=1S/C13H20O3/c1-9(2)6-4-5-7-11-8-12(14)10(3)13(15)16-11/h8-9,14H,4-7H2,1-3H3
InChIKeyATVUDEORTZJYHL-UHFFFAOYSA-N
XLogP3.02
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.02
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-methyl-6-(5-methylhexyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one (CID 71607042) is 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one is Cc1c(O)cc(CCCCC(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one?
The InChIKey is ATVUDEORTZJYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)6-4-5-7-11-8-12(14)10(3)13(15)16-11/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one?
4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one is sourced from PubChem (CID 71607042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).