2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one

C13H16O3 — CID 74034211

IUPAC2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one
SMILESCC=C(C)C=Cc1cc(=O)c(C)c(OC)o1
InChIInChI=1S/C13H16O3/c1-5-9(2)6-7-11-8-12(14)10(3)13(15-4)16-11/h5-8H,1-4H3
InChIKeyUHDRCPRMNIQCES-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.94
Rot. Bonds3

About 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one

2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one (PubChem CID 74034211) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one
PubChem CID74034211
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one
SMILESCC=C(C)C=Cc1cc(=O)c(C)c(OC)o1
InChIInChI=1S/C13H16O3/c1-5-9(2)6-7-11-8-12(14)10(3)13(15-4)16-11/h5-8H,1-4H3
InChIKeyUHDRCPRMNIQCES-UHFFFAOYSA-N
XLogP2.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one?
The IUPAC name of 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one (CID 74034211) is 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one.
What is the SMILES notation for 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one?
The canonical SMILES for 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one is CC=C(C)C=Cc1cc(=O)c(C)c(OC)o1.
What is the InChIKey of 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one?
The InChIKey is UHDRCPRMNIQCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-9(2)6-7-11-8-12(14)10(3)13(15-4)16-11/h5-8H,1-4H3.
What are the key properties of 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one?
2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-6-(3-methylpenta-1,3-dienyl)pyran-4-one is sourced from PubChem (CID 74034211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).