4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one

C13H20O3 — CID 146684006

IUPAC4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
SMILESCOc1cc(CCCC(C)C)oc(=O)c1C
InChIInChI=1S/C13H20O3/c1-9(2)6-5-7-11-8-12(15-4)10(3)13(14)16-11/h8-9H,5-7H2,1-4H3
InChIKeyDFGGZDPMNKTMMH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.94
Rot. Bonds5

About 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one

4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one (PubChem CID 146684006) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
PubChem CID146684006
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
SMILESCOc1cc(CCCC(C)C)oc(=O)c1C
InChIInChI=1S/C13H20O3/c1-9(2)6-5-7-11-8-12(15-4)10(3)13(14)16-11/h8-9H,5-7H2,1-4H3
InChIKeyDFGGZDPMNKTMMH-UHFFFAOYSA-N
XLogP2.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one?
The IUPAC name of 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one (CID 146684006) is 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one.
What is the SMILES notation for 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one?
The canonical SMILES for 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one is COc1cc(CCCC(C)C)oc(=O)c1C.
What is the InChIKey of 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one?
The InChIKey is DFGGZDPMNKTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)6-5-7-11-8-12(15-4)10(3)13(14)16-11/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one?
4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one is sourced from PubChem (CID 146684006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).