6-(5-hydroxypentyl)-4-methoxypyran-2-one

C11H16O4 — CID 139587121

IUPAC6-(5-hydroxypentyl)-4-methoxypyran-2-one
SMILESCOc1cc(CCCCCO)oc(=O)c1
InChIInChI=1S/C11H16O4/c1-14-10-7-9(15-11(13)8-10)5-3-2-4-6-12/h7-8,12H,2-6H2,1H3
InChIKeyJMWZDAALGPRTJP-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.35
Rot. Bonds6

About 6-(5-hydroxypentyl)-4-methoxypyran-2-one

6-(5-hydroxypentyl)-4-methoxypyran-2-one (PubChem CID 139587121) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 6-(5-hydroxypentyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-(5-hydroxypentyl)-4-methoxypyran-2-one
PubChem CID139587121
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name6-(5-hydroxypentyl)-4-methoxypyran-2-one
SMILESCOc1cc(CCCCCO)oc(=O)c1
InChIInChI=1S/C11H16O4/c1-14-10-7-9(15-11(13)8-10)5-3-2-4-6-12/h7-8,12H,2-6H2,1H3
InChIKeyJMWZDAALGPRTJP-UHFFFAOYSA-N
XLogP1.35
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(5-hydroxypentyl)-4-methoxypyran-2-one?
The IUPAC name of 6-(5-hydroxypentyl)-4-methoxypyran-2-one (CID 139587121) is 6-(5-hydroxypentyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-(5-hydroxypentyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-(5-hydroxypentyl)-4-methoxypyran-2-one is COc1cc(CCCCCO)oc(=O)c1.
What is the InChIKey of 6-(5-hydroxypentyl)-4-methoxypyran-2-one?
The InChIKey is JMWZDAALGPRTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-10-7-9(15-11(13)8-10)5-3-2-4-6-12/h7-8,12H,2-6H2,1H3.
What are the key properties of 6-(5-hydroxypentyl)-4-methoxypyran-2-one?
6-(5-hydroxypentyl)-4-methoxypyran-2-one has a molecular weight of 212.25 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxypentyl)-4-methoxypyran-2-one is sourced from PubChem (CID 139587121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).