2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one

C14H18O3 — CID 14844708

IUPAC2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
SMILESCC/C=C(C)/C=C/c1cc(=O)c(C)c(OC)o1
InChIInChI=1S/C14H18O3/c1-5-6-10(2)7-8-12-9-13(15)11(3)14(16-4)17-12/h6-9H,5H2,1-4H3/b8-7+,10-6+
InChIKeyPXPJSJYEBJNCLO-IQXTZUCASA-N
MW234.29 g/mol
LogP3.33
Rot. Bonds4

About 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one

2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one (PubChem CID 14844708) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
PubChem CID14844708
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
SMILESCC/C=C(C)/C=C/c1cc(=O)c(C)c(OC)o1
InChIInChI=1S/C14H18O3/c1-5-6-10(2)7-8-12-9-13(15)11(3)14(16-4)17-12/h6-9H,5H2,1-4H3/b8-7+,10-6+
InChIKeyPXPJSJYEBJNCLO-IQXTZUCASA-N
XLogP3.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.33
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-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
The IUPAC name of 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one (CID 14844708) is 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
The canonical SMILES for 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one is CC/C=C(C)/C=C/c1cc(=O)c(C)c(OC)o1.
What is the InChIKey of 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
The InChIKey is PXPJSJYEBJNCLO-IQXTZUCASA-N. The full InChI is InChI=1S/C14H18O3/c1-5-6-10(2)7-8-12-9-13(15)11(3)14(16-4)17-12/h6-9H,5H2,1-4H3/b8-7+,10-6+.
What are the key properties of 2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
2-methoxy-3-methyl-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one has a molecular weight of 234.29 g/mol, XLogP of 3.33, 4 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-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one is sourced from PubChem (CID 14844708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).