6-hexyl-4-methylpyran-2-one

C12H18O2 — CID 11183167

IUPAC6-hexyl-4-methylpyran-2-one
SMILESCCCCCCc1cc(C)cc(=O)o1
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-11-8-10(2)9-12(13)14-11/h8-9H,3-7H2,1-2H3
InChIKeySBXDFLJHTJDVBR-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.07
Rot. Bonds5

About 6-hexyl-4-methylpyran-2-one

6-hexyl-4-methylpyran-2-one (PubChem CID 11183167) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-hexyl-4-methylpyran-2-one.

Molecular Properties

Compound Name6-hexyl-4-methylpyran-2-one
PubChem CID11183167
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-hexyl-4-methylpyran-2-one
SMILESCCCCCCc1cc(C)cc(=O)o1
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-11-8-10(2)9-12(13)14-11/h8-9H,3-7H2,1-2H3
InChIKeySBXDFLJHTJDVBR-UHFFFAOYSA-N
XLogP3.07
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.07
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-4-methylpyran-2-one?
The IUPAC name of 6-hexyl-4-methylpyran-2-one (CID 11183167) is 6-hexyl-4-methylpyran-2-one.
What is the SMILES notation for 6-hexyl-4-methylpyran-2-one?
The canonical SMILES for 6-hexyl-4-methylpyran-2-one is CCCCCCc1cc(C)cc(=O)o1.
What is the InChIKey of 6-hexyl-4-methylpyran-2-one?
The InChIKey is SBXDFLJHTJDVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-7-11-8-10(2)9-12(13)14-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 6-hexyl-4-methylpyran-2-one?
6-hexyl-4-methylpyran-2-one has a molecular weight of 194.27 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4-methylpyran-2-one is sourced from PubChem (CID 11183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).