4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one

C15H16O4 — CID 85248236

IUPAC4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC=CC(C)=O)c1C
InChIInChI=1S/C15H16O4/c1-11(16)8-6-4-5-7-9-13-12(2)14(18-3)10-15(17)19-13/h4-10H,1-3H3
InChIKeyAEFRTTIJROBNDZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.67
Rot. Bonds5

About 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one

4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one (PubChem CID 85248236) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one
PubChem CID85248236
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC=CC(C)=O)c1C
InChIInChI=1S/C15H16O4/c1-11(16)8-6-4-5-7-9-13-12(2)14(18-3)10-15(17)19-13/h4-10H,1-3H3
InChIKeyAEFRTTIJROBNDZ-UHFFFAOYSA-N
XLogP2.67
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one?
The IUPAC name of 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one (CID 85248236) is 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one.
What is the SMILES notation for 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one?
The canonical SMILES for 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one is COc1cc(=O)oc(C=CC=CC=CC(C)=O)c1C.
What is the InChIKey of 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one?
The InChIKey is AEFRTTIJROBNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-11(16)8-6-4-5-7-9-13-12(2)14(18-3)10-15(17)19-13/h4-10H,1-3H3.
What are the key properties of 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one?
4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one is sourced from PubChem (CID 85248236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).