5-acetyl-6-methyl-4-pentylpyran-2-one

C13H18O3 — CID 139220375

IUPAC5-acetyl-6-methyl-4-pentylpyran-2-one
SMILESCCCCCc1cc(=O)oc(C)c1C(C)=O
InChIInChI=1S/C13H18O3/c1-4-5-6-7-11-8-12(15)16-10(3)13(11)9(2)14/h8H,4-7H2,1-3H3
InChIKeyRFLVVVWEMZHLNF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.88
Rot. Bonds5

About 5-acetyl-6-methyl-4-pentylpyran-2-one

5-acetyl-6-methyl-4-pentylpyran-2-one (PubChem CID 139220375) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4-pentylpyran-2-one.

Molecular Properties

Compound Name5-acetyl-6-methyl-4-pentylpyran-2-one
PubChem CID139220375
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name5-acetyl-6-methyl-4-pentylpyran-2-one
SMILESCCCCCc1cc(=O)oc(C)c1C(C)=O
InChIInChI=1S/C13H18O3/c1-4-5-6-7-11-8-12(15)16-10(3)13(11)9(2)14/h8H,4-7H2,1-3H3
InChIKeyRFLVVVWEMZHLNF-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.88
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 5-acetyl-6-methyl-4-pentylpyran-2-one?
The IUPAC name of 5-acetyl-6-methyl-4-pentylpyran-2-one (CID 139220375) is 5-acetyl-6-methyl-4-pentylpyran-2-one.
What is the SMILES notation for 5-acetyl-6-methyl-4-pentylpyran-2-one?
The canonical SMILES for 5-acetyl-6-methyl-4-pentylpyran-2-one is CCCCCc1cc(=O)oc(C)c1C(C)=O.
What is the InChIKey of 5-acetyl-6-methyl-4-pentylpyran-2-one?
The InChIKey is RFLVVVWEMZHLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-6-7-11-8-12(15)16-10(3)13(11)9(2)14/h8H,4-7H2,1-3H3.
What are the key properties of 5-acetyl-6-methyl-4-pentylpyran-2-one?
5-acetyl-6-methyl-4-pentylpyran-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4-pentylpyran-2-one is sourced from PubChem (CID 139220375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).