3-methyl-6-pentylpyran-2-one

C11H16O2 — CID 21189430

IUPAC3-methyl-6-pentylpyran-2-one
SMILESCCCCCc1ccc(C)c(=O)o1
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10-8-7-9(2)11(12)13-10/h7-8H,3-6H2,1-2H3
InChIKeyLWMUZRMRKQSPOR-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.68
Rot. Bonds4

About 3-methyl-6-pentylpyran-2-one

3-methyl-6-pentylpyran-2-one (PubChem CID 21189430) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methyl-6-pentylpyran-2-one.

Molecular Properties

Compound Name3-methyl-6-pentylpyran-2-one
PubChem CID21189430
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-methyl-6-pentylpyran-2-one
SMILESCCCCCc1ccc(C)c(=O)o1
InChIInChI=1S/C11H16O2/c1-3-4-5-6-10-8-7-9(2)11(12)13-10/h7-8H,3-6H2,1-2H3
InChIKeyLWMUZRMRKQSPOR-UHFFFAOYSA-N
XLogP2.68
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.68
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 3-methyl-6-pentylpyran-2-one?
The IUPAC name of 3-methyl-6-pentylpyran-2-one (CID 21189430) is 3-methyl-6-pentylpyran-2-one.
What is the SMILES notation for 3-methyl-6-pentylpyran-2-one?
The canonical SMILES for 3-methyl-6-pentylpyran-2-one is CCCCCc1ccc(C)c(=O)o1.
What is the InChIKey of 3-methyl-6-pentylpyran-2-one?
The InChIKey is LWMUZRMRKQSPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-10-8-7-9(2)11(12)13-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyl-6-pentylpyran-2-one?
3-methyl-6-pentylpyran-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-pentylpyran-2-one is sourced from PubChem (CID 21189430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).