3-decanoyl-4-hydroxy-6-methylpyran-2-one

C16H24O4 — CID 54709926

IUPAC3-decanoyl-4-hydroxy-6-methylpyran-2-one
SMILESCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-10-13(17)15-14(18)11-12(2)20-16(15)19/h11,18H,3-10H2,1-2H3
InChIKeyAJCLHNYQRKPYFQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.98
Rot. Bonds9

About 3-decanoyl-4-hydroxy-6-methylpyran-2-one

3-decanoyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54709926) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-decanoyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-decanoyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54709926
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-decanoyl-4-hydroxy-6-methylpyran-2-one
SMILESCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-10-13(17)15-14(18)11-12(2)20-16(15)19/h11,18H,3-10H2,1-2H3
InChIKeyAJCLHNYQRKPYFQ-UHFFFAOYSA-N
XLogP3.98
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.98
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 3-decanoyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-decanoyl-4-hydroxy-6-methylpyran-2-one (CID 54709926) is 3-decanoyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-decanoyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-decanoyl-4-hydroxy-6-methylpyran-2-one is CCCCCCCCCC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-decanoyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is AJCLHNYQRKPYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-10-13(17)15-14(18)11-12(2)20-16(15)19/h11,18H,3-10H2,1-2H3.
What are the key properties of 3-decanoyl-4-hydroxy-6-methylpyran-2-one?
3-decanoyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 280.36 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decanoyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54709926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).