5-but-2-enyl-4-methoxy-6-methylpyran-2-one

C11H14O3 — CID 86084829

IUPAC5-but-2-enyl-4-methoxy-6-methylpyran-2-one
SMILESCC=CCc1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H14O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h4-5,7H,6H2,1-3H3
InChIKeyVAYLEZJOSRUKOK-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.08
Rot. Bonds3

About 5-but-2-enyl-4-methoxy-6-methylpyran-2-one

5-but-2-enyl-4-methoxy-6-methylpyran-2-one (PubChem CID 86084829) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-but-2-enyl-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-but-2-enyl-4-methoxy-6-methylpyran-2-one
PubChem CID86084829
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name5-but-2-enyl-4-methoxy-6-methylpyran-2-one
SMILESCC=CCc1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H14O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h4-5,7H,6H2,1-3H3
InChIKeyVAYLEZJOSRUKOK-UHFFFAOYSA-N
XLogP2.08
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-n-pentyl-2H-pyran-2-one
CID 33960
Ligustilide
CID 5319022
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
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 5877292
Pyrenocine A
CID 6312351
Kava
CID 5281052
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
Placidene C
CID 11481458

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enyl-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-but-2-enyl-4-methoxy-6-methylpyran-2-one (CID 86084829) is 5-but-2-enyl-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-but-2-enyl-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-but-2-enyl-4-methoxy-6-methylpyran-2-one is CC=CCc1c(OC)cc(=O)oc1C.
What is the InChIKey of 5-but-2-enyl-4-methoxy-6-methylpyran-2-one?
The InChIKey is VAYLEZJOSRUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 5-but-2-enyl-4-methoxy-6-methylpyran-2-one?
5-but-2-enyl-4-methoxy-6-methylpyran-2-one has a molecular weight of 194.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enyl-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 86084829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).