6-hexyl-3,4-dimethyl-2H-pyran-5-one

C13H22O2 — CID 69345871

IUPAC6-hexyl-3,4-dimethyl-2H-pyran-5-one
SMILESCCCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-12-13(14)11(3)10(2)9-15-12/h12H,4-9H2,1-3H3
InChIKeyMYRUKMQVHQRVGN-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds5

About 6-hexyl-3,4-dimethyl-2H-pyran-5-one

6-hexyl-3,4-dimethyl-2H-pyran-5-one (PubChem CID 69345871) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 6-hexyl-3,4-dimethyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-hexyl-3,4-dimethyl-2H-pyran-5-one
PubChem CID69345871
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name6-hexyl-3,4-dimethyl-2H-pyran-5-one
SMILESCCCCCCC1OCC(C)=C(C)C1=O
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-12-13(14)11(3)10(2)9-15-12/h12H,4-9H2,1-3H3
InChIKeyMYRUKMQVHQRVGN-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexyl-3,4-dimethyl-2H-pyran-5-one?
The IUPAC name of 6-hexyl-3,4-dimethyl-2H-pyran-5-one (CID 69345871) is 6-hexyl-3,4-dimethyl-2H-pyran-5-one.
What is the SMILES notation for 6-hexyl-3,4-dimethyl-2H-pyran-5-one?
The canonical SMILES for 6-hexyl-3,4-dimethyl-2H-pyran-5-one is CCCCCCC1OCC(C)=C(C)C1=O.
What is the InChIKey of 6-hexyl-3,4-dimethyl-2H-pyran-5-one?
The InChIKey is MYRUKMQVHQRVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-8-12-13(14)11(3)10(2)9-15-12/h12H,4-9H2,1-3H3.
What are the key properties of 6-hexyl-3,4-dimethyl-2H-pyran-5-one?
6-hexyl-3,4-dimethyl-2H-pyran-5-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-3,4-dimethyl-2H-pyran-5-one is sourced from PubChem (CID 69345871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).