4-hydroxy-6-(2-oxoheptyl)pyran-2-one

C12H16O4 — CID 54686805

IUPAC4-hydroxy-6-(2-oxoheptyl)pyran-2-one
SMILESCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3
InChIKeyGHURLXDGHMZIGJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.04
Rot. Bonds6

About 4-hydroxy-6-(2-oxoheptyl)pyran-2-one

4-hydroxy-6-(2-oxoheptyl)pyran-2-one (PubChem CID 54686805) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxy-6-(2-oxoheptyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2-oxoheptyl)pyran-2-one
PubChem CID54686805
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hydroxy-6-(2-oxoheptyl)pyran-2-one
SMILESCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3
InChIKeyGHURLXDGHMZIGJ-UHFFFAOYSA-N
XLogP2.04
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.04
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 4-hydroxy-6-(2-oxoheptyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(2-oxoheptyl)pyran-2-one (CID 54686805) is 4-hydroxy-6-(2-oxoheptyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(2-oxoheptyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(2-oxoheptyl)pyran-2-one is CCCCCC(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(2-oxoheptyl)pyran-2-one?
The InChIKey is GHURLXDGHMZIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3.
What are the key properties of 4-hydroxy-6-(2-oxoheptyl)pyran-2-one?
4-hydroxy-6-(2-oxoheptyl)pyran-2-one has a molecular weight of 224.26 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-oxoheptyl)pyran-2-one is sourced from PubChem (CID 54686805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).