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

C15H16O4 — CID 10730038

IUPAC4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one
SMILESCOc1cc(=O)oc(/C=C/C=C/C=C/C(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/b5-4+,8-6+,9-7+
InChIKeyAEFRTTIJROBNDZ-WUJFNTSISA-N
MW260.29 g/mol
LogP2.67
Rot. Bonds5

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

4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one (PubChem CID 10730038) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one
PubChem CID10730038
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one
SMILESCOc1cc(=O)oc(/C=C/C=C/C=C/C(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/b5-4+,8-6+,9-7+
InChIKeyAEFRTTIJROBNDZ-WUJFNTSISA-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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Related Compounds

Mesitene lactone
CID 12662
2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
CID 162589
2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
Nectriapyrone
CID 5358550
Pyrenocine A
CID 6312351
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
CID 131751235
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
6-Acetyl-3-methylpyran-2-one
CID 10080571

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one?
The IUPAC name of 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one (CID 10730038) is 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one?
The canonical SMILES for 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one is COc1cc(=O)oc(/C=C/C=C/C=C/C(C)=O)c1C.
What is the InChIKey of 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one?
The InChIKey is AEFRTTIJROBNDZ-WUJFNTSISA-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/b5-4+,8-6+,9-7+.
What are the key properties of 4-methoxy-5-methyl-6-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one?
4-methoxy-5-methyl-6-[(1E,3E,5E)-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-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]pyran-2-one is sourced from PubChem (CID 10730038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).