6-ethyl-2-hexoxy-2H-pyran-5-one

C13H22O3 — CID 21397306

IUPAC6-ethyl-2-hexoxy-2H-pyran-5-one
SMILESCCCCCCOC1C=CC(=O)C(CC)O1
InChIInChI=1S/C13H22O3/c1-3-5-6-7-10-15-13-9-8-11(14)12(4-2)16-13/h8-9,12-13H,3-7,10H2,1-2H3
InChIKeyCQAVRCRSSMIRJD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds7

About 6-ethyl-2-hexoxy-2H-pyran-5-one

6-ethyl-2-hexoxy-2H-pyran-5-one (PubChem CID 21397306) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-ethyl-2-hexoxy-2H-pyran-5-one.

Molecular Properties

Compound Name6-ethyl-2-hexoxy-2H-pyran-5-one
PubChem CID21397306
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name6-ethyl-2-hexoxy-2H-pyran-5-one
SMILESCCCCCCOC1C=CC(=O)C(CC)O1
InChIInChI=1S/C13H22O3/c1-3-5-6-7-10-15-13-9-8-11(14)12(4-2)16-13/h8-9,12-13H,3-7,10H2,1-2H3
InChIKeyCQAVRCRSSMIRJD-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
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 6-ethyl-2-hexoxy-2H-pyran-5-one?
The IUPAC name of 6-ethyl-2-hexoxy-2H-pyran-5-one (CID 21397306) is 6-ethyl-2-hexoxy-2H-pyran-5-one.
What is the SMILES notation for 6-ethyl-2-hexoxy-2H-pyran-5-one?
The canonical SMILES for 6-ethyl-2-hexoxy-2H-pyran-5-one is CCCCCCOC1C=CC(=O)C(CC)O1.
What is the InChIKey of 6-ethyl-2-hexoxy-2H-pyran-5-one?
The InChIKey is CQAVRCRSSMIRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-6-7-10-15-13-9-8-11(14)12(4-2)16-13/h8-9,12-13H,3-7,10H2,1-2H3.
What are the key properties of 6-ethyl-2-hexoxy-2H-pyran-5-one?
6-ethyl-2-hexoxy-2H-pyran-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-hexoxy-2H-pyran-5-one is sourced from PubChem (CID 21397306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).