3-hexyl-4-methoxy-6-pentylpyran-2-one

C17H28O3 — CID 24795380

IUPAC3-hexyl-4-methoxy-6-pentylpyran-2-one
SMILESCCCCCCc1c(OC)cc(CCCCC)oc1=O
InChIInChI=1S/C17H28O3/c1-4-6-8-10-12-15-16(19-3)13-14(20-17(15)18)11-9-7-5-2/h13H,4-12H2,1-3H3
InChIKeyVCHCHXBOIAGCCA-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.50
Rot. Bonds10

About 3-hexyl-4-methoxy-6-pentylpyran-2-one

3-hexyl-4-methoxy-6-pentylpyran-2-one (PubChem CID 24795380) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-hexyl-4-methoxy-6-pentylpyran-2-one.

Molecular Properties

Compound Name3-hexyl-4-methoxy-6-pentylpyran-2-one
PubChem CID24795380
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name3-hexyl-4-methoxy-6-pentylpyran-2-one
SMILESCCCCCCc1c(OC)cc(CCCCC)oc1=O
InChIInChI=1S/C17H28O3/c1-4-6-8-10-12-15-16(19-3)13-14(20-17(15)18)11-9-7-5-2/h13H,4-12H2,1-3H3
InChIKeyVCHCHXBOIAGCCA-UHFFFAOYSA-N
XLogP4.50
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.50
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 3-hexyl-4-methoxy-6-pentylpyran-2-one?
The IUPAC name of 3-hexyl-4-methoxy-6-pentylpyran-2-one (CID 24795380) is 3-hexyl-4-methoxy-6-pentylpyran-2-one.
What is the SMILES notation for 3-hexyl-4-methoxy-6-pentylpyran-2-one?
The canonical SMILES for 3-hexyl-4-methoxy-6-pentylpyran-2-one is CCCCCCc1c(OC)cc(CCCCC)oc1=O.
What is the InChIKey of 3-hexyl-4-methoxy-6-pentylpyran-2-one?
The InChIKey is VCHCHXBOIAGCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-6-8-10-12-15-16(19-3)13-14(20-17(15)18)11-9-7-5-2/h13H,4-12H2,1-3H3.
What are the key properties of 3-hexyl-4-methoxy-6-pentylpyran-2-one?
3-hexyl-4-methoxy-6-pentylpyran-2-one has a molecular weight of 280.41 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methoxy-6-pentylpyran-2-one is sourced from PubChem (CID 24795380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).