4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one

C13H14O4 — CID 85239337

IUPAC4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC(C)=O)c1C
InChIInChI=1S/C13H14O4/c1-9(14)6-4-5-7-11-10(2)12(16-3)8-13(15)17-11/h4-8H,1-3H3
InChIKeyQLXPXJKPGGUTOR-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.12
Rot. Bonds4

About 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one

4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one (PubChem CID 85239337) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one
PubChem CID85239337
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC(C)=O)c1C
InChIInChI=1S/C13H14O4/c1-9(14)6-4-5-7-11-10(2)12(16-3)8-13(15)17-11/h4-8H,1-3H3
InChIKeyQLXPXJKPGGUTOR-UHFFFAOYSA-N
XLogP2.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.12
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
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Pyrenocine A
CID 6312351
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-(5-oxohexa-1,3-dienyl)pyran-2-one?
The IUPAC name of 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one (CID 85239337) is 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one.
What is the SMILES notation for 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one?
The canonical SMILES for 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one is COc1cc(=O)oc(C=CC=CC(C)=O)c1C.
What is the InChIKey of 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one?
The InChIKey is QLXPXJKPGGUTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(14)6-4-5-7-11-10(2)12(16-3)8-13(15)17-11/h4-8H,1-3H3.
What are the key properties of 4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one?
4-methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.12, 4 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-(5-oxohexa-1,3-dienyl)pyran-2-one is sourced from PubChem (CID 85239337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).