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

C16H26O3 — CID 54678993

IUPAC3-hexyl-4-hydroxy-6-pentylpyran-2-one
SMILESCCCCCCc1c(O)cc(CCCCC)oc1=O
InChIInChI=1S/C16H26O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h12,17H,3-11H2,1-2H3
InChIKeySWHSFCDMQYUTEL-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.20
Rot. Bonds9

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

3-hexyl-4-hydroxy-6-pentylpyran-2-one (PubChem CID 54678993) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-hexyl-4-hydroxy-6-pentylpyran-2-one.

Molecular Properties

Compound Name3-hexyl-4-hydroxy-6-pentylpyran-2-one
PubChem CID54678993
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-hexyl-4-hydroxy-6-pentylpyran-2-one
SMILESCCCCCCc1c(O)cc(CCCCC)oc1=O
InChIInChI=1S/C16H26O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h12,17H,3-11H2,1-2H3
InChIKeySWHSFCDMQYUTEL-UHFFFAOYSA-N
XLogP4.20
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.20
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 3-hexyl-4-hydroxy-6-pentylpyran-2-one?
The IUPAC name of 3-hexyl-4-hydroxy-6-pentylpyran-2-one (CID 54678993) is 3-hexyl-4-hydroxy-6-pentylpyran-2-one.
What is the SMILES notation for 3-hexyl-4-hydroxy-6-pentylpyran-2-one?
The canonical SMILES for 3-hexyl-4-hydroxy-6-pentylpyran-2-one is CCCCCCc1c(O)cc(CCCCC)oc1=O.
What is the InChIKey of 3-hexyl-4-hydroxy-6-pentylpyran-2-one?
The InChIKey is SWHSFCDMQYUTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h12,17H,3-11H2,1-2H3.
What are the key properties of 3-hexyl-4-hydroxy-6-pentylpyran-2-one?
3-hexyl-4-hydroxy-6-pentylpyran-2-one has a molecular weight of 266.38 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-hydroxy-6-pentylpyran-2-one is sourced from PubChem (CID 54678993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).