4-hydroxy-6-pentylpyran-2-one

C10H14O3 — CID 54686804

IUPAC4-hydroxy-6-pentylpyran-2-one
SMILESCCCCCc1cc(O)cc(=O)o1
InChIInChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3
InChIKeyYIXLDRQOKWESBI-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.08
Rot. Bonds4

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

4-hydroxy-6-pentylpyran-2-one (PubChem CID 54686804) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-hydroxy-6-pentylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-pentylpyran-2-one
PubChem CID54686804
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-hydroxy-6-pentylpyran-2-one
SMILESCCCCCc1cc(O)cc(=O)o1
InChIInChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3
InChIKeyYIXLDRQOKWESBI-UHFFFAOYSA-N
XLogP2.08
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.08
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-6-pentylpyran-2-one?
The IUPAC name of 4-hydroxy-6-pentylpyran-2-one (CID 54686804) is 4-hydroxy-6-pentylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-pentylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-pentylpyran-2-one is CCCCCc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-pentylpyran-2-one?
The InChIKey is YIXLDRQOKWESBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3.
What are the key properties of 4-hydroxy-6-pentylpyran-2-one?
4-hydroxy-6-pentylpyran-2-one has a molecular weight of 182.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-pentylpyran-2-one is sourced from PubChem (CID 54686804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).