6-butan-2-yl-4-methoxy-3-methylpyran-2-one

C11H16O3 — CID 139246823

IUPAC6-butan-2-yl-4-methoxy-3-methylpyran-2-one
SMILESCCC(C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C11H16O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h6-7H,5H2,1-4H3
InChIKeyNXSGFWWGPUVURQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.47
Rot. Bonds3

About 6-butan-2-yl-4-methoxy-3-methylpyran-2-one

6-butan-2-yl-4-methoxy-3-methylpyran-2-one (PubChem CID 139246823) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-butan-2-yl-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-butan-2-yl-4-methoxy-3-methylpyran-2-one
PubChem CID139246823
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-butan-2-yl-4-methoxy-3-methylpyran-2-one
SMILESCCC(C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C11H16O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h6-7H,5H2,1-4H3
InChIKeyNXSGFWWGPUVURQ-UHFFFAOYSA-N
XLogP2.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethyl-5-pentylidenefuran-2(5H)-one
CID 13051
Bovolide
CID 6433214
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
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-butan-2-yl-4-methoxy-3-methylpyran-2-one (CID 139246823) is 6-butan-2-yl-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-butan-2-yl-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-butan-2-yl-4-methoxy-3-methylpyran-2-one is CCC(C)c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of 6-butan-2-yl-4-methoxy-3-methylpyran-2-one?
The InChIKey is NXSGFWWGPUVURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h6-7H,5H2,1-4H3.
What are the key properties of 6-butan-2-yl-4-methoxy-3-methylpyran-2-one?
6-butan-2-yl-4-methoxy-3-methylpyran-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 139246823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).