2-hexoxy-6-methyl-2H-pyran-5-one

C12H20O3 — CID 21397329

IUPAC2-hexoxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCOC1C=CC(=O)C(C)O1
InChIInChI=1S/C12H20O3/c1-3-4-5-6-9-14-12-8-7-11(13)10(2)15-12/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyPVHQEJXQLWAYHC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds6

About 2-hexoxy-6-methyl-2H-pyran-5-one

2-hexoxy-6-methyl-2H-pyran-5-one (PubChem CID 21397329) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-hexoxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name2-hexoxy-6-methyl-2H-pyran-5-one
PubChem CID21397329
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-hexoxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCOC1C=CC(=O)C(C)O1
InChIInChI=1S/C12H20O3/c1-3-4-5-6-9-14-12-8-7-11(13)10(2)15-12/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyPVHQEJXQLWAYHC-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 2-hexoxy-6-methyl-2H-pyran-5-one?
The IUPAC name of 2-hexoxy-6-methyl-2H-pyran-5-one (CID 21397329) is 2-hexoxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for 2-hexoxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for 2-hexoxy-6-methyl-2H-pyran-5-one is CCCCCCOC1C=CC(=O)C(C)O1.
What is the InChIKey of 2-hexoxy-6-methyl-2H-pyran-5-one?
The InChIKey is PVHQEJXQLWAYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-9-14-12-8-7-11(13)10(2)15-12/h7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of 2-hexoxy-6-methyl-2H-pyran-5-one?
2-hexoxy-6-methyl-2H-pyran-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 21397329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).